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

• ChemBase编号: 327350
• 分子式: C26H29N5O5
• 平均质量: 491.53896
• 单一同位素质量: 491.21686905
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3nccnc3ccc1)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)Cc1cccc2c1nccn2
• InChI: InChI=1S/C26H29N5O5/c1-35-26(34)24-20-7-11-29(17-18-4-2-5-19-25(18)28-9-8-27-19)12-13-31(20)23(33)16-21(24)36-15-14-30-10-3-6-22(30)32/h2,4-5,8-9,16H,3,6-7,10-15,17H2,1H3
• InChIKey: SQIWVSYVXMHNFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(quinoxalin-5-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(quinoxalin-5-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-3-(5-quinoxalinylmethyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.1871839
• LogD (pH = 7.4): -0.4679004
• Log P: 0.04382462
• 摩尔折射率: 133.5304 cm^3
• 极化性: 51.946835 Å^3
• 极化表面积: 105.17 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: 8
• 质子供体: 0
• Log P: 1.09
• LOG S: -0.71
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 7