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

• ChemBase编号: 490756
• 分子式: C17H17N3O2S2
• 平均质量: 359.46578
• 单一同位素质量: 359.0762188
• SMILES: n1c(scc1CN(C(=O)c1cc(=O)n(cc1)CC)C)c1sccc1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C17H17N3O2S2/c1-3-20-7-6-12(9-15(20)21)17(22)19(2)10-13-11-24-16(18-13)14-5-4-8-23-14/h4-9,11H,3,10H2,1-2H3
• InChIKey: STIPTARNFRDQTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9394389
• LogD (pH = 7.4): 1.939465
• Log P: 1.9394654
• 摩尔折射率: 106.5957 cm^3
• 极化性: 36.70033 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.2
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5