3-{9-[2-(2-fluorophenyl)ethoxy]-10-(methoxycarbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-3-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 318582
• 分子式: C25H24FN3O6
• 平均质量: 481.4729632
• 单一同位素质量: 481.16491372
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c[n+]([O-])ccc1)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C25H24FN3O6/c1-34-25(32)23-20-8-11-27(24(31)18-6-4-10-28(33)16-18)12-13-29(20)22(30)15-21(23)35-14-9-17-5-2-3-7-19(17)26/h2-7,10,15-16H,8-9,11-14H2,1H3
• InChIKey: AQOKFFYTRJKHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{9-[2-(2-fluorophenyl)ethoxy]-10-(methoxycarbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-3-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{9-[2-(2-fluorophenyl)ethoxy]-10-(methoxycarbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-3-carbonyl}pyridin-1-ium-1-olate
• 别名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-[(1-oxido-3-pyridinyl)carbonyl]-7-oxo-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): 0.28005007
• LogD (pH = 7.4): 0.28005278
• Log P: 0.2800528
• 摩尔折射率: 128.0209 cm^3
• 极化性: 46.702732 Å^3
• 极化表面积: 103.09 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: 7
• 质子供体: 0
• Log P: 1.14
• LOG S: -5.18
• 极化表面积: 104.78 Å^2
• 可自由旋转的化学键: 6