5-acetyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}thiophene-3-carboxamide

• ChemBase编号: 573365
• 分子式: C16H17NO2S2
• 平均质量: 319.44168
• 单一同位素质量: 319.07007079
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)cc(sc1)C(=O)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1csc(c1)C(=O)C)C
• InChI: InChI=1S/C16H17NO2S2/c1-11(18)15-8-13(10-21-15)16(19)17(2)9-12-5-4-6-14(7-12)20-3/h4-8,10H,9H2,1-3H3
• InChIKey: JMVDNTIQQDKCPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}thiophene-3-carboxamide
• 别名: 5-acetyl-N-methyl-N-[3-(methylthio)benzyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.763515
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0944574
• LogD (pH = 7.4): 3.0944574
• Log P: 3.0944574
• 摩尔折射率: 89.594 cm^3
• 极化性: 33.73736 Å^3
• 极化表面积: 37.38 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: 0
• Log P: 2.45
• LOG S: -3.62
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5