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

• ChemBase编号: 317764
• 分子式: C24H27FN4O4
• 平均质量: 454.4939832
• 单一同位素质量: 454.20163358
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cn(nc1)C)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)Cc1cnn(c1)C
• InChI: InChI=1S/C24H27FN4O4/c1-27-15-17(14-26-27)16-28-9-7-20-23(24(31)32-2)21(13-22(30)29(20)11-10-28)33-12-8-18-5-3-4-6-19(18)25/h3-6,13-15H,7-12,16H2,1-2H3
• InChIKey: VMPYEOVKHVSLLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-[(1-methyl-1H-pyrazol-4-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-[(1-methylpyrazol-4-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-[(1-methyl-1H-pyrazol-4-yl)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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25561318
• LogD (pH = 7.4): 1.6635402
• Log P: 1.8291465
• 摩尔折射率: 135.4398 cm^3
• 极化性: 46.157154 Å^3
• 极化表面积: 76.9 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: 2.6
• LOG S: -3.86
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7