Name: NCB-0846
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212033017
Cas No:1792999-26-8
常用名:NCB-0846
别名:NCB 0846
IUPAC:(1s,4s)-4-({2-[(1H-1,3-benzodiazol-6-yl)amino]quinazolin-8-yl}oxy)cyclohexan-1-ol
IUPAC:(1s,4s)-4-({2-[(1H-1,3-benzodiazol-6-yl)amino]quinazolin-8-yl}oxy)cyclohexan-1-ol
InChI key:FYWRWBSYRGSWIQ-IYBDPMFKSA-N

分子式:C21H21N5O2
分子量:375.432
氢键供体数 (HBD):3
氢键受体数 (HBA):6
LogP:3.0849133
SMILES:O[C@H]1CC[C@H](CC1)Oc1cccc2cnc(Nc3ccc4nc[nH]c4c3)nc12 |wD:1.0,4.7,(.95,-7.67,;.95,-6.13,;2.29,-5.36,;2.29,-3.82,;.95,-3.05,;-.38,-3.82,;-.38,-5.36,;.95,-1.51,;2.29,-.74,;3.62,-1.51,;4.95,-.74,;4.95,.8,;3.62,1.57,;3.62,3.11,;2.29,3.88,;.95,3.11,;-.38,3.88,;-1.72,3.11,;-1.72,1.57,;-3.05,.8,;-4.38,1.57,;-5.85,1.09,;-6.75,2.34,;-5.85,3.58,;-4.38,3.11,;-3.05,3.88,;.95,1.57,;2.29,.8,)|
SMILES:O[C@H]1CC[C@H](CC1)Oc1cccc2cnc(Nc3ccc4nc[nH]c4c3)nc12 |wD:1.0,4.7,(.95,-7.67,;.95,-6.13,;2.29,-5.36,;2.29,-3.82,;.95,-3.05,;-.38,-3.82,;-.38,-5.36,;.95,-1.51,;2.29,-.74,;3.62,-1.51,;4.95,-.74,;4.95,.8,;3.62,1.57,;3.62,3.11,;2.29,3.88,;.95,3.11,;-.38,3.88,;-1.72,3.11,;-1.72,1.57,;-3.05,.8,;-4.38,1.57,;-5.85,1.09,;-6.75,2.34,;-5.85,3.58,;-4.38,3.11,;-3.05,3.88,;.95,1.57,;2.29,.8,)|

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