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

• ChemBase编号: 721311
• 分子式: C26H27N3O4S
• 平均质量: 477.57528
• 单一同位素质量: 477.17222736
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c[nH]c3c1cccc3)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H27N3O4S/c1-32-26(31)25-22-6-9-28(16-19-15-27-21-5-3-2-4-20(19)21)10-11-29(22)24(30)14-23(25)33-12-7-18-8-13-34-17-18/h2-5,8,13-15,17,27H,6-7,9-12,16H2,1H3
• InChIKey: XXAHSLCQBRIXHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1H-indol-3-ylmethyl)-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-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-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1H-indol-3-ylmethyl)-7-oxo-9-[2-(3-thienyl)ethoxy]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5375162
• LogD (pH = 7.4): 2.3111517
• Log P: 3.1377885
• 摩尔折射率: 134.5123 cm^3
• 极化性: 51.72021 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.51
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 7