methyl 3-[2-(1H-indol-3-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: 736063
• 分子式: C27H26N4O5
• 平均质量: 486.51914
• 单一同位素质量: 486.19031995
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c[nH]c3c1cccc3)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N4O5/c1-35-27(34)26-22-9-11-30(24(32)14-18-16-29-21-8-3-2-7-20(18)21)12-13-31(22)25(33)15-23(26)36-17-19-6-4-5-10-28-19/h2-8,10,15-16,29H,9,11-14,17H2,1H3
• InChIKey: MJYDRFNWVJAFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(1H-indol-3-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-(1H-indol-3-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-indol-3-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

• Acid pKa: 16.057808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2613716
• LogD (pH = 7.4): 1.2691457
• Log P: 1.2692459
• 摩尔折射率: 134.3529 cm^3
• 极化性: 51.938324 Å^3
• 极化表面积: 104.83 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: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.81
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 6