2-ethoxy-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 697897
• 分子式: C17H17N3O2S2
• 平均质量: 359.46578
• 单一同位素质量: 359.0762188
• SMILES: n1c(scc1CN(C(=O)c1c(nccc1)OCC)C)c1sccc1
• Canonical SMILES: CCOc1ncccc1C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C17H17N3O2S2/c1-3-22-15-13(6-4-8-18-15)17(21)20(2)10-12-11-24-16(19-12)14-7-5-9-23-14/h4-9,11H,3,10H2,1-2H3
• InChIKey: WKUUAYBXTCTGQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.113731
• LogD (pH = 7.4): 3.113815
• Log P: 3.113816
• 摩尔折射率: 105.5885 cm^3
• 极化性: 36.657974 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.52
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6