N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 685058
• 分子式: C13H16N2OS2
• 平均质量: 280.40894
• 单一同位素质量: 280.07040514
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1cscc1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1cscc1)C)C)C
• InChI: InChI=1S/C13H16N2OS2/c1-8(12-9(2)18-10(3)14-12)15(4)13(16)11-5-6-17-7-11/h5-8H,1-4H3
• InChIKey: VIBRUHPMTNTHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylthiophene-3-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8508246
• LogD (pH = 7.4): 2.8540664
• Log P: 2.8541079
• 摩尔折射率: 75.3253 cm^3
• 极化性: 28.275208 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.97
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3