methyl 7-oxo-3-(quinolin-8-ylmethyl)-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 349766
• 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(Cc1c3ncccc3ccc1)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C27H27N3O4S/c1-33-27(32)25-22-7-11-29(17-21-5-2-4-20-6-3-10-28-26(20)21)12-13-30(22)24(31)16-23(25)34-14-8-19-9-15-35-18-19/h2-6,9-10,15-16,18H,7-8,11-14,17H2,1H3
• InChIKey: SZBOWACXCAQTEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(quinolin-8-ylmethyl)-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 7-oxo-3-(quinolin-8-ylmethyl)-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(8-quinolinylmethyl)-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75248766
• LogD (pH = 7.4): 2.5140903
• Log P: 3.1966813
• 摩尔折射率: 137.3471 cm^3
• 极化性: 53.13188 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.77
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7