N,2,4-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 547435
• 分子式: C17H17N3OS2
• 平均质量: 343.46638
• 单一同位素质量: 343.08130418
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N(Cc1csc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C17H17N3OS2/c1-11-15(23-12(2)18-11)17(21)20(3)9-14-10-22-16(19-14)13-7-5-4-6-8-13/h4-8,10H,9H2,1-3H3
• InChIKey: BPLLYEQXPTYSLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,4-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N,2,4-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: N,2,4-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8062165
• LogD (pH = 7.4): 2.8064108
• Log P: 2.8064134
• 摩尔折射率: 103.3549 cm^3
• 极化性: 35.805897 Å^3
• 极化表面积: 46.09 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: 2.58
• LOG S: -3.91
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4