N-methyl-N-[(3-methylthiophen-2-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 373218
• 分子式: C12H13NOS2
• 平均质量: 251.36772
• 单一同位素质量: 251.04385604
• SMILES: C(=O)(N(Cc1c(ccs1)C)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1sccc1C)C)c1cccs1
• InChI: InChI=1S/C12H13NOS2/c1-9-5-7-16-11(9)8-13(2)12(14)10-4-3-6-15-10/h3-7H,8H2,1-2H3
• InChIKey: ZAESYYDXQUHNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]thiophene-2-carboxamide
• 别名: N-methyl-N-[(3-methyl-2-thienyl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3348954
• LogD (pH = 7.4): 3.3348956
• Log P: 3.3348956
• 摩尔折射率: 68.3634 cm^3
• 极化性: 25.537102 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.31
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3