N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-5-(methoxymethyl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 635739
• 分子式: C15H20N2O2S2
• 平均质量: 324.4615
• 单一同位素质量: 324.09661989
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1sc(cc1)COC)C)C
• Canonical SMILES: COCc1ccc(s1)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C15H20N2O2S2/c1-9(14-10(2)20-11(3)16-14)17(4)15(18)13-7-6-12(21-13)8-19-5/h6-7,9H,8H2,1-5H3
• InChIKey: WZMIOSJINXRMJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.99148
• LogD (pH = 7.4): 2.994722
• Log P: 2.9947634
• 摩尔折射率: 86.4606 cm^3
• 极化性: 32.670578 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 1.96
• LOG S: -3.24
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5