5-methoxy-4-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 733915
• 分子式: C10H11F3N2O3S
• 平均质量: 296.2661496
• 单一同位素质量: 296.04424788
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCCSC(F)(F)F
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCCSC(F)(F)F
• InChI: InChI=1S/C10H11F3N2O3S/c1-18-8-5-15-6(4-7(8)16)9(17)14-2-3-19-10(11,12)13/h4-5H,2-3H2,1H3,(H,14,17)(H,15,16)
• InChIKey: BPJQMROSYWFVRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-4-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-4-oxo-N-{2-[(trifluoromethyl)thio]ethyl}-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.289781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3169255
• LogD (pH = 7.4): 1.3116978
• Log P: 1.3169929
• 摩尔折射率: 65.7117 cm^3
• 极化性: 23.738688 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.79
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 6