5-(ethylsulfanyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 445424
• 分子式: C13H17N3OS2
• 平均质量: 295.42358
• 单一同位素质量: 295.08130418
• SMILES: c1(C(=O)N(Cc2nc(c[nH]2)C)C)sc(cc1)SCC
• Canonical SMILES: CCSc1ccc(s1)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C13H17N3OS2/c1-4-18-12-6-5-10(19-12)13(17)16(3)8-11-14-7-9(2)15-11/h5-7H,4,8H2,1-3H3,(H,14,15)
• InChIKey: FEFPEKVQKNIZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(ethylsulfanyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(ethylsulfanyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide
• 别名: 5-(ethylthio)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.999278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.413603
• LogD (pH = 7.4): 2.0226982
• Log P: 2.0419025
• 摩尔折射率: 80.0222 cm^3
• 极化性: 30.451574 Å^3
• 极化表面积: 48.99 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: 2.05
• LOG S: -4.04
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4