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

• ChemBase编号: 439938
• 分子式: C24H31N3O6S
• 平均质量: 489.58444
• 单一同位素质量: 489.19335673
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(N1CCOCC1)C)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)C(N1CCOCC1)C
• InChI: InChI=1S/C24H31N3O6S/c1-17(25-10-13-32-14-11-25)23(29)26-7-5-19-22(24(30)31-2)20(16-21(28)27(19)9-8-26)33-12-6-18-4-3-15-34-18/h3-4,15-17H,5-14H2,1-2H3
• InChIKey: HKQQBUGPUNLMCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(morpholin-4-yl)propanoyl]-7-oxo-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 3-[2-(morpholin-4-yl)propanoyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[2-(4-morpholinyl)propanoyl]-7-oxo-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): 0.33339718
• LogD (pH = 7.4): 0.90047675
• Log P: 0.9156494
• 摩尔折射率: 129.9763 cm^3
• 极化性: 49.250668 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: 2.15
• LOG S: -1.96
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7