N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 515310
• 分子式: C18H16FN3O2S
• 平均质量: 357.4019432
• 单一同位素质量: 357.09472599
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1nc(cs1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C18H16FN3O2S/c1-10-7-14(18(24)21-11(10)2)17(23)20-8-16-22-15(9-25-16)12-3-5-13(19)6-4-12/h3-7,9H,8H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: GQJICXXMUJXTHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.985742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0984626
• LogD (pH = 7.4): 2.0983822
• Log P: 2.0984824
• 摩尔折射率: 95.0682 cm^3
• 极化性: 36.499863 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.62
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4