methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-(4-oxopentanoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 337437
• 分子式: C24H27FN2O6
• 平均质量: 458.4793832
• 单一同位素质量: 458.18531481
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCC(=O)C)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C(=O)CCC(=O)C
• InChI: InChI=1S/C24H27FN2O6/c1-16(28)7-8-21(29)26-11-9-19-23(24(31)32-2)20(15-22(30)27(19)13-12-26)33-14-10-17-5-3-4-6-18(17)25/h3-6,15H,7-14H2,1-2H3
• InChIKey: VZECCBODQZZDEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-(4-oxopentanoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-(4-oxopentanoyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-(4-oxopentanoyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 18.64738
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0581958
• LogD (pH = 7.4): 1.058196
• Log P: 1.058196
• 摩尔折射率: 120.6394 cm^3
• 极化性: 45.178734 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.81
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 8