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

• ChemBase编号: 741896
• 分子式: C26H30N4O6
• 平均质量: 494.5396
• 单一同位素质量: 494.2165347
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc3[nH]ccc3cc1)CC2)OCCN1CCOCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C26H30N4O6/c1-34-26(33)24-21-5-7-29(25(32)19-3-2-18-4-6-27-20(18)16-19)8-9-30(21)23(31)17-22(24)36-15-12-28-10-13-35-14-11-28/h2-4,6,16-17,27H,5,7-15H2,1H3
• InChIKey: YDNIWHLNJZAZRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1H-indole-6-carbonyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-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)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1H-indol-6-ylcarbonyl)-9-[2-(4-morpholinyl)ethoxy]-7-oxo-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.67153585
• LogD (pH = 7.4): 0.43074885
• Log P: 0.50095195
• 摩尔折射率: 135.4616 cm^3
• 极化性: 51.91079 Å^3
• 极化表面积: 104.41 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: 7
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.63
• 极化表面积: 106.1 Å^2
• 可自由旋转的化学键: 6