N,N,4-triethyl-5-methylthiophene-3-carboxamide

• ChemBase编号: 612871
• 分子式: C12H19NOS
• 平均质量: 225.35036
• 单一同位素质量: 225.11873523
• SMILES: c1(C(=O)N(CC)CC)c(c(sc1)C)CC
• Canonical SMILES: CCN(C(=O)c1csc(c1CC)C)CC
• InChI: InChI=1S/C12H19NOS/c1-5-10-9(4)15-8-11(10)12(14)13(6-2)7-3/h8H,5-7H2,1-4H3
• InChIKey: GWXOFETVAMYCQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-triethyl-5-methylthiophene-3-carboxamide
• IUPAC传统名: N,N,4-triethyl-5-methylthiophene-3-carboxamide
• 别名: N,N,4-triethyl-5-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3691468
• LogD (pH = 7.4): 3.369147
• Log P: 3.369147
• 摩尔折射率: 66.2313 cm^3
• 极化性: 24.54938 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.75
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 1