methyl 3-(2,6-difluorobenzoyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 457953
• 分子式: C27H26F2N2O5
• 平均质量: 496.5025464
• 单一同位素质量: 496.18097838
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(F)cccc1F)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C27H26F2N2O5/c1-35-27(34)25-21-12-13-30(26(33)24-19(28)10-5-11-20(24)29)14-15-31(21)23(32)17-22(25)36-16-6-9-18-7-3-2-4-8-18/h2-5,7-8,10-11,17H,6,9,12-16H2,1H3
• InChIKey: ASBNUCVOMPXAOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,6-difluorobenzoyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,6-difluorobenzoyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,6-difluorobenzoyl)-7-oxo-9-(3-phenylpropoxy)-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): 3.3451529
• LogD (pH = 7.4): 3.3451529
• Log P: 3.3451529
• 摩尔折射率: 131.6829 cm^3
• 极化性: 48.614994 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -6.43
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 7