methyl 3-(4-ethenylbenzoyl)-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: 335253
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(C=C)cc1)CC2)OCCN1CCOCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)C=C
• InChI: InChI=1S/C26H31N3O6/c1-3-19-4-6-20(7-5-19)25(31)28-9-8-21-24(26(32)33-2)22(18-23(30)29(21)11-10-28)35-17-14-27-12-15-34-16-13-27/h3-7,18H,1,8-17H2,2H3
• InChIKey: GFZVQGRETQLEFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-ethenylbenzoyl)-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-(4-ethenylbenzoyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(4-morpholinyl)ethoxy]-7-oxo-3-(4-vinylbenzoyl)-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): -0.033595774
• LogD (pH = 7.4): 1.068689
• Log P: 1.138892
• 摩尔折射率: 134.0614 cm^3
• 极化性: 50.23108 Å^3
• 极化表面积: 88.62 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: 1.84
• LOG S: -2.4
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7