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

• ChemBase编号: 684665
• 分子式: C18H19N3OS2
• 平均质量: 357.49296
• 单一同位素质量: 357.09695424
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1sc(nc1)c1ccccc1)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1cnc(s1)c1ccccc1)C
• InChI: InChI=1S/C18H19N3OS2/c1-3-7-16-20-15(12-23-16)18(22)21(2)11-14-10-19-17(24-14)13-8-5-4-6-9-13/h4-6,8-10,12H,3,7,11H2,1-2H3
• InChIKey: BIHVFUOGUARBRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.124297
• LogD (pH = 7.4): 4.124523
• Log P: 4.124526
• 摩尔折射率: 108.1415 cm^3
• 极化性: 37.724106 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.52
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6