2-(ethylamino)-N,4-dimethyl-N-[1-(thiophen-2-yl)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 690834
• 分子式: C14H19N3OS2
• 平均质量: 309.45016
• 单一同位素质量: 309.09695424
• SMILES: c1(C(=O)N(C(c2sccc2)C)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(C(c1cccs1)C)C)C
• InChI: InChI=1S/C14H19N3OS2/c1-5-15-14-16-9(2)12(20-14)13(18)17(4)10(3)11-7-6-8-19-11/h6-8,10H,5H2,1-4H3,(H,15,16)
• InChIKey: GZBIGGJNBWRTDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N,4-dimethyl-N-[1-(thiophen-2-yl)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N,4-dimethyl-N-[1-(thiophen-2-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-N,4-dimethyl-N-[1-(2-thienyl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.337932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7614257
• LogD (pH = 7.4): 2.7616038
• Log P: 2.7616062
• 摩尔折射率: 84.8508 cm^3
• 极化性: 31.3407 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: 2
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.81
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5