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

• ChemBase编号: 410759
• 分子式: C23H19F3N2O5S
• 平均质量: 492.4675696
• 单一同位素质量: 492.09667738
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(cc(c(c1)F)F)F)CC2)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(CC2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C23H19F3N2O5S/c1-32-23(31)21-18-2-4-27(22(30)14-8-16(25)17(26)9-15(14)24)5-6-28(18)20(29)10-19(21)33-11-13-3-7-34-12-13/h3,7-10,12H,2,4-6,11H2,1H3
• InChIKey: PPMBWAXYQQMUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(thiophen-3-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-(thiophen-3-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-(3-thienylmethoxy)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5350668
• LogD (pH = 7.4): 2.5350668
• Log P: 2.5350668
• 摩尔折射率: 119.6491 cm^3
• 极化性: 43.583096 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -5.88
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5