N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 474432
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1sc(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C19H19N3O3S/c1-11-8-15(18(24)22-12(11)2)17(23)20-9-13-10-21-19(26-13)14-6-4-5-7-16(14)25-3/h4-8,10H,9H2,1-3H3,(H,20,23)(H,22,24)
• InChIKey: XFGKKGBCEPCCEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8489509
• LogD (pH = 7.4): 1.8489791
• Log P: 1.8490767
• 摩尔折射率: 112.1095 cm^3
• 极化性: 38.69149 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.66
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5