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

• ChemBase编号: 583252
• 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)C1COCC1)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C(=O)C1COCC1
• InChI: InChI=1S/C24H27FN2O6/c1-31-24(30)22-19-6-9-26(23(29)17-7-12-32-15-17)10-11-27(19)21(28)14-20(22)33-13-8-16-4-2-3-5-18(16)25/h2-5,14,17H,6-13,15H2,1H3
• InChIKey: DAUSIOKVRMBXRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-(oxolane-3-carbonyl)-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-(oxolane-3-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-(tetrahydro-3-furanylcarbonyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0360522
• LogD (pH = 7.4): 1.0360523
• Log P: 1.0360523
• 摩尔折射率: 120.1907 cm^3
• 极化性: 45.075096 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.24
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 6