methyl 7-oxo-3-(quinoxalin-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: 365019
• 分子式: C26H26N4O4S
• 平均质量: 490.57404
• 单一同位素质量: 490.16747633
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3nccnc3ccc1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1cccc2c1nccn2
• InChI: InChI=1S/C26H26N4O4S/c1-33-26(32)24-21-7-11-29(17-18-4-2-6-20-25(18)28-10-9-27-20)12-13-30(21)23(31)16-22(24)34-14-8-19-5-3-15-35-19/h2-6,9-10,15-16H,7-8,11-14,17H2,1H3
• InChIKey: ZIJDROJWKIYFAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(quinoxalin-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-(quinoxalin-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-quinoxalinylmethyl)-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

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.26628995
• LogD (pH = 7.4): 1.9855734
• Log P: 2.4972985
• 摩尔折射率: 134.7127 cm^3
• 极化性: 52.25402 Å^3
• 极化表面积: 84.86 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: 7
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.17
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 7