4-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 524827
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1(cnc2c1cccc2)CC(=O)N1CC(=O)N(CC(C1)OC)Cc1cnccc1
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1cccnc1)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C21H23N5O3/c1-29-17-11-24(10-16-5-4-8-22-9-16)20(27)13-25(12-17)21(28)14-26-15-23-18-6-2-3-7-19(18)26/h2-9,15,17H,10-14H2,1H3
• InChIKey: CZXGXDLGFOYDIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(1,3-benzodiazol-1-yl)acetyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-(1H-benzimidazol-1-ylacetyl)-6-methoxy-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.398586
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27962288
• LogD (pH = 7.4): 0.061609913
• Log P: 0.068033025
• 摩尔折射率: 106.466 cm^3
• 极化性: 42.290836 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -1.27
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4