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

• ChemBase编号: 321370
• 分子式: C22H27FN2O4
• 平均质量: 402.4591832
• 单一同位素质量: 402.19548557
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC(C)C)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)CC(C)C
• InChI: InChI=1S/C22H27FN2O4/c1-15(2)13-24-9-8-18-21(22(27)28-3)19(12-20(26)25(18)11-10-24)29-14-16-4-6-17(23)7-5-16/h4-7,12,15H,8-11,13-14H2,1-3H3
• InChIKey: CPOKRUCVYKROQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(4-fluorobenzyl)oxy]-3-isobutyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16127552
• LogD (pH = 7.4): 1.9258854
• Log P: 2.6324553
• 摩尔折射率: 110.913 cm^3
• 极化性: 41.72565 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.22
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5