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

• ChemBase编号: 864576
• 分子式: C24H26FN3O7
• 平均质量: 487.4775432
• 单一同位素质量: 487.17547841
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CN1C(=O)OCC1)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C24H26FN3O7/c1-33-23(31)22-18-6-8-26(21(30)15-27-11-13-35-24(27)32)9-10-28(18)20(29)14-19(22)34-12-7-16-4-2-3-5-17(16)25/h2-5,14H,6-13,15H2,1H3
• InChIKey: RPJJUNANOTYUBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.371908
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46986675
• LogD (pH = 7.4): 0.46986675
• Log P: 0.46986675
• 摩尔折射率: 123.5498 cm^3
• 极化性: 46.371162 Å^3
• 极化表面积: 105.69 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: 2.04
• LOG S: -3.19
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 7