N-ethyl-6-(4-methanesulfonylphenyl)pyridine-3-carboxamide

• ChemBase编号: 583137
• 分子式: C15H16N2O3S
• 平均质量: 304.36414
• 单一同位素质量: 304.08816338
• SMILES: S(=O)(=O)(c1ccc(c2ncc(C(=O)NCC)cc2)cc1)C
• Canonical SMILES: CCNC(=O)c1ccc(nc1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H16N2O3S/c1-3-16-15(18)12-6-9-14(17-10-12)11-4-7-13(8-5-11)21(2,19)20/h4-10H,3H2,1-2H3,(H,16,18)
• InChIKey: NFJHDTKNWIHRCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(4-methanesulfonylphenyl)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-(4-methanesulfonylphenyl)pyridine-3-carboxamide
• 别名: N-ethyl-6-[4-(methylsulfonyl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.935334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0592369
• LogD (pH = 7.4): 1.0600712
• Log P: 1.060082
• 摩尔折射率: 81.3926 cm^3
• 极化性: 32.872047 Å^3
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.85
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 4