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

• ChemBase编号: 757461
• 分子式: C16H15N3O2S2
• 平均质量: 345.4392
• 单一同位素质量: 345.06056874
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2sccc2)C)cn(c(=O)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(c1)C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C16H15N3O2S2/c1-18-8-11(5-6-14(18)20)16(21)19(2)9-12-10-23-15(17-12)13-4-3-7-22-13/h3-8,10H,9H2,1-2H3
• InChIKey: OWQAXBFBJVBWFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5826308
• LogD (pH = 7.4): 1.5826571
• Log P: 1.5826575
• 摩尔折射率: 101.8471 cm^3
• 极化性: 34.865784 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: 1.09
• LOG S: -2.65
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4