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

• ChemBase编号: 564584
• 分子式: C14H19N3OS2
• 平均质量: 309.45016
• 单一同位素质量: 309.09695424
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C14H19N3OS2/c1-8(2)13-15-9(3)12(20-13)14(18)17(5)6-11-7-19-10(4)16-11/h7-8H,6H2,1-5H3
• InChIKey: KDSZEVPOAWTVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N,4-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-N,4-dimethyl-N-[(2-methyl-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): 2.1471932
• LogD (pH = 7.4): 2.148217
• Log P: 2.14823
• 摩尔折射率: 81.8954 cm^3
• 极化性: 31.022701 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: 2.29
• LOG S: -3.41
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4