6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 343456
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: N1(C(=O)CN(Cc2sc(nc2)c2ccccc2)CC(C1)O)Cc1cnccc1
• Canonical SMILES: OC1CN(Cc2cnc(s2)c2ccccc2)CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C21H22N4O2S/c26-18-12-24(14-19-10-23-21(28-19)17-6-2-1-3-7-17)15-20(27)25(13-18)11-16-5-4-8-22-9-16/h1-10,18,26H,11-15H2
• InChIKey: CCKZMGZPSOFION-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.495118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5311188
• LogD (pH = 7.4): 1.5115716
• Log P: 1.5539787
• 摩尔折射率: 118.8442 cm^3
• 极化性: 42.586113 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: -2.44
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5