methyl 3-(1H-indol-3-ylmethyl)-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 510495
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c[nH]c3c1cccc3)CC2)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H30N4O4/c1-35-28(34)27-24-10-12-31(19-21-18-30-23-9-3-2-8-22(21)23)13-14-32(24)26(33)16-25(27)36-15-5-7-20-6-4-11-29-17-20/h2-4,6,8-9,11,16-18,30H,5,7,10,12-15,19H2,1H3
• InChIKey: XASKWLQOWHZKHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1H-indol-3-ylmethyl)-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(1H-indol-3-ylmethyl)-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1H-indol-3-ylmethyl)-7-oxo-9-[3-(3-pyridinyl)propoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 15.973114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29531276
• LogD (pH = 7.4): 1.752142
• Log P: 2.5842428
• 摩尔折射率: 139.8506 cm^3
• 极化性: 54.022552 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.27
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 8