methyl 3-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 517828
• 分子式: C26H25N5O5
• 平均质量: 487.5072
• 单一同位素质量: 487.18556893
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1cnc3c1cccc3)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C26H25N5O5/c1-35-26(34)25-21-9-11-29(24(33)15-30-17-28-19-7-2-3-8-20(19)30)12-13-31(21)23(32)14-22(25)36-16-18-6-4-5-10-27-18/h2-8,10,14,17H,9,11-13,15-16H2,1H3
• InChIKey: YIVGXLIXRKKHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(1,3-benzodiazol-1-yl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1H-benzimidazol-1-ylacetyl)-7-oxo-9-(2-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.23739463
• LogD (pH = 7.4): 0.5151395
• Log P: 0.5206531
• 摩尔折射率: 131.8506 cm^3
• 极化性: 51.066242 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.43
• LOG S: -4.23
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 6