2-methoxy-N,4-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 581014
• 分子式: C15H15N3O2S3
• 平均质量: 365.4935
• 单一同位素质量: 365.03263974
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2sccc2)C)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N(Cc1csc(n1)c1cccs1)C)C
• InChI: InChI=1S/C15H15N3O2S3/c1-9-12(23-15(16-9)20-3)14(19)18(2)7-10-8-22-13(17-10)11-5-4-6-21-11/h4-6,8H,7H2,1-3H3
• InChIKey: YGSYTWVIMBXZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N,4-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-methoxy-N,4-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-methoxy-N,4-dimethyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9870493
• LogD (pH = 7.4): 2.987075
• Log P: 2.9870753
• 摩尔折射率: 101.7406 cm^3
• 极化性: 35.343884 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.81
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5