methyl 9-[2-(2-fluorophenyl)ethoxy]-3-{[5-(hydroxymethyl)furan-2-yl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 424488
• 分子式: C25H27FN2O6
• 平均质量: 470.4900832
• 单一同位素质量: 470.18531481
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc(cc1)CO)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)Cc1ccc(o1)CO
• InChI: InChI=1S/C25H27FN2O6/c1-32-25(31)24-21-8-10-27(15-18-6-7-19(16-29)34-18)11-12-28(21)23(30)14-22(24)33-13-9-17-4-2-3-5-20(17)26/h2-7,14,29H,8-13,15-16H2,1H3
• InChIKey: IYNZREZSQNQAQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-{[5-(hydroxymethyl)furan-2-yl]methyl}-7-oxo-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]-3-{[5-(hydroxymethyl)furan-2-yl]methyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-{[5-(hydroxymethyl)-2-furyl]methyl}-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 13.726011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.02290388
• LogD (pH = 7.4): 1.4265488
• Log P: 1.6141845
• 摩尔折射率: 125.6207 cm^3
• 极化性: 46.941566 Å^3
• 极化表面积: 92.45 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: 7
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.16
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 8