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

• ChemBase编号: 450774
• 分子式: C27H27N3O4S
• 平均质量: 489.58598
• 单一同位素质量: 489.17222736
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3c(nccc3)ccc1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C27H27N3O4S/c1-33-27(32)26-23-9-12-29(18-19-5-2-8-22-21(19)7-3-11-28-22)13-14-30(23)25(31)17-24(26)34-15-10-20-6-4-16-35-20/h2-8,11,16-17H,9-10,12-15,18H2,1H3
• InChIKey: ZEUNCOFGSDMQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(quinolin-5-ylmethyl)-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 7-oxo-3-(quinolin-5-ylmethyl)-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(5-quinolinylmethyl)-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

• 极化性: 53.134735 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76629174
• LogD (pH = 7.4): 2.5393245
• Log P: 3.3291206
• 摩尔折射率: 137.2416 cm^3

Provided by Chembridge

• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.71