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

• ChemBase编号: 335289
• 分子式: C21H23F3N2O5S
• 平均质量: 472.4779296
• 单一同位素质量: 472.12797751
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCC(F)(F)F)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C21H23F3N2O5S/c1-30-20(29)19-15-5-8-25(17(27)4-7-21(22,23)24)9-10-26(15)18(28)13-16(19)31-11-6-14-3-2-12-32-14/h2-3,12-13H,4-11H2,1H3
• InChIKey: VZVHSZRNUOJPQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(thiophen-2-yl)ethoxy]-3-(4,4,4-trifluorobutanoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[2-(thiophen-2-yl)ethoxy]-3-(4,4,4-trifluorobutanoyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(2-thienyl)ethoxy]-3-(4,4,4-trifluorobutanoyl)-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): 2.0091531
• LogD (pH = 7.4): 2.0091531
• Log P: 2.0091531
• 摩尔折射率: 112.9901 cm^3
• 极化性: 41.65171 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -4.99
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 7