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

• ChemBase编号: 378632
• 分子式: C18H19N3O2S2
• 平均质量: 373.49236
• 单一同位素质量: 373.09186886
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1c(C)cc(n(c1=O)C)C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C18H19N3O2S2/c1-11-8-12(2)21(4)18(23)15(11)17(22)20(3)9-13-10-25-16(19-13)14-6-5-7-24-14/h5-8,10H,9H2,1-4H3
• InChIKey: GTIRTMGOOBPSSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1802542
• LogD (pH = 7.4): 2.1802802
• Log P: 2.1802807
• 摩尔折射率: 112.0233 cm^3
• 极化性: 38.5359 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.32
• LOG S: -3.9
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4