methyl 3-(1H-indole-6-carbonyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 408277
• 分子式: C26H25N3O5S
• 平均质量: 491.5588
• 单一同位素质量: 491.15149192
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc3[nH]ccc3cc1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C26H25N3O5S/c1-33-26(32)24-21-7-10-28(25(31)18-5-4-17-6-9-27-20(17)15-18)11-12-29(21)23(30)16-22(24)34-13-8-19-3-2-14-35-19/h2-6,9,14-16,27H,7-8,10-13H2,1H3
• InChIKey: XLAYLSYGGHZPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1H-indole-6-carbonyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(1H-indole-6-carbonyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1H-indol-6-ylcarbonyl)-7-oxo-9-[2-(2-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: 15.055863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6268234
• LogD (pH = 7.4): 2.6268237
• Log P: 2.6268237
• 摩尔折射率: 134.7359 cm^3
• 极化性: 51.214832 Å^3
• 极化表面积: 91.94 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.74
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 6