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

• ChemBase编号: 362852
• 分子式: C24H25FN4O5
• 平均质量: 468.4775032
• 单一同位素质量: 468.18089814
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1n(ncc1)C)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C(=O)c1ccnn1C
• InChI: InChI=1S/C24H25FN4O5/c1-27-19(7-10-26-27)23(31)28-11-8-18-22(24(32)33-2)20(15-21(30)29(18)13-12-28)34-14-9-16-5-3-4-6-17(16)25/h3-7,10,15H,8-9,11-14H2,1-2H3
• InChIKey: BHTCSNRUHBWBNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(1-methyl-1H-pyrazole-5-carbonyl)-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-(2-methylpyrazole-3-carbonyl)-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-5-yl)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): 1.1057285
• LogD (pH = 7.4): 1.1057432
• Log P: 1.1057433
• 摩尔折射率: 135.6464 cm^3
• 极化性: 45.70731 Å^3
• 极化表面积: 93.97 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: 1.87
• LOG S: -4.82
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6