6-hydroxy-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 502079
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: N1(C(=O)CN(Cc2nc(cs2)c2ccccc2)CC(C1)O)Cc1cnccc1
• Canonical SMILES: OC1CN(Cc2scc(n2)c2ccccc2)CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C21H22N4O2S/c26-18-11-24(13-20-23-19(15-28-20)17-6-2-1-3-7-17)14-21(27)25(12-18)10-16-5-4-8-22-9-16/h1-9,15,18,26H,10-14H2
• InChIKey: LJOJFHHNHVEAIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-hydroxy-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-hydroxy-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.4950285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0361551
• LogD (pH = 7.4): 1.4939764
• Log P: 1.5030111
• 摩尔折射率: 108.0497 cm^3
• 极化性: 43.25696 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.38
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5