N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 674560
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCc1sc(nc1C)CCC
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)c1ccc([nH]c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H21N3O2S/c1-3-7-18-22-13(2)17(26-18)12-21-19(24)15-10-11-16(23-20(15)25)14-8-5-4-6-9-14/h4-6,8-11H,3,7,12H2,1-2H3,(H,21,24)(H,23,25)
• InChIKey: GVGMSVVCVIIDLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.109954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.232781
• LogD (pH = 7.4): 2.2332232
• Log P: 2.2339878
• 摩尔折射率: 104.3868 cm^3
• 极化性: 39.06671 Å^3
• 极化表面积: 71.09 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: 2.74
• LOG S: -4.22
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 6