methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-(2,4,5-trifluorobenzoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 503438
• 分子式: C24H20F3N3O5
• 平均质量: 487.4279096
• 单一同位素质量: 487.13550542
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(cc(c(c1)F)F)F)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C24H20F3N3O5/c1-34-24(33)22-19-5-7-29(23(32)15-10-17(26)18(27)11-16(15)25)8-9-30(19)21(31)12-20(22)35-13-14-4-2-3-6-28-14/h2-4,6,10-12H,5,7-9,13H2,1H3
• InChIKey: STFUQFRDJFLSIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-(2,4,5-trifluorobenzoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-(2,4,5-trifluorobenzoyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(2-pyridinylmethoxy)-3-(2,4,5-trifluorobenzoyl)-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): 1.61055
• LogD (pH = 7.4): 1.6183242
• Log P: 1.6184243
• 摩尔折射率: 119.8642 cm^3
• 极化性: 43.965324 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -5.34
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5