5-acetyl-N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}thiophene-2-carboxamide

• ChemBase编号: 658028
• 分子式: C18H19NO2S2
• 平均质量: 345.47896
• 单一同位素质量: 345.08572085
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(SC)cc2)sc(cc1)C(=O)C
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)c1ccc(s1)C(=O)C)C1CC1
• InChI: InChI=1S/C18H19NO2S2/c1-12(20)16-9-10-17(23-16)18(21)19(14-5-6-14)11-13-3-7-15(22-2)8-4-13/h3-4,7-10,14H,5-6,11H2,1-2H3
• InChIKey: SWOSQBCPCIMOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}thiophene-2-carboxamide
• 别名: 5-acetyl-N-cyclopropyl-N-[4-(methylthio)benzyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.684629
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6924613
• LogD (pH = 7.4): 3.6924613
• Log P: 3.6924613
• 摩尔折射率: 96.5893 cm^3
• 极化性: 36.696198 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.4
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6