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

• ChemBase编号: 513040
• 分子式: C24H26F2N2O6
• 平均质量: 476.4698464
• 单一同位素质量: 476.175893
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(c(F)ccc1)F)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C24H26F2N2O6/c1-32-24(31)21-18-8-9-27(23(30)16-6-4-7-17(25)22(16)26)10-11-28(18)20(29)13-19(21)34-14-15-5-2-3-12-33-15/h4,6-7,13,15H,2-3,5,8-12,14H2,1H3
• InChIKey: QEZZNQKIDOONFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,3-difluorobenzoyl)-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,3-difluorobenzoyl)-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,3-difluorobenzoyl)-7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 1.7506075
• LogD (pH = 7.4): 1.7506075
• Log P: 1.7506075
• 摩尔折射率: 120.57 cm^3
• 极化性: 44.70487 Å^3
• 极化表面积: 85.38 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: 2.11
• LOG S: -4.85
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5