N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 582359
• 分子式: C14H19N3OS2
• 平均质量: 309.45016
• 单一同位素质量: 309.09695424
• SMILES: c1(nc(sc1)C)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: Cc1scc(n1)C(=O)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C14H19N3OS2/c1-9-5-6-19-13(9)12(17(3)4)7-15-14(18)11-8-20-10(2)16-11/h5-6,8,12H,7H2,1-4H3,(H,15,18)
• InChIKey: NVSAVIHMQYOXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6215105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.251007
• LogD (pH = 7.4): 1.5219057
• Log P: 2.4444575
• 摩尔折射率: 83.5432 cm^3
• 极化性: 31.638182 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.97
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5