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

• ChemBase编号: 331564
• 分子式: C24H22FN3O5
• 平均质量: 451.4469832
• 单一同位素质量: 451.15434904
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(F)cccc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1ccccc1F
• InChI: InChI=1S/C24H22FN3O5/c1-32-24(31)22-19-9-11-27(23(30)17-7-2-3-8-18(17)25)12-13-28(19)21(29)14-20(22)33-15-16-6-4-5-10-26-16/h2-8,10,14H,9,11-13,15H2,1H3
• InChIKey: MDAUVJDTIXATHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-fluorobenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-fluorobenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-fluorobenzoyl)-7-oxo-9-(2-pyridinylmethoxy)-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): 1.3251461
• LogD (pH = 7.4): 1.3329203
• Log P: 1.3330204
• 摩尔折射率: 119.4314 cm^3
• 极化性: 44.427883 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: 1.49
• LOG S: -4.67
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5