4-ethyl-N-(1-hydroxybutan-2-yl)-5-methyl-N-(thiophen-2-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 602814
• 分子式: C17H23NO2S2
• 平均质量: 337.50002
• 单一同位素质量: 337.11702098
• SMILES: c1(C(=O)N(Cc2sccc2)C(CO)CC)c(c(sc1)C)CC
• Canonical SMILES: CCC(N(C(=O)c1csc(c1CC)C)Cc1cccs1)CO
• InChI: InChI=1S/C17H23NO2S2/c1-4-13(10-19)18(9-14-7-6-8-21-14)17(20)16-11-22-12(3)15(16)5-2/h6-8,11,13,19H,4-5,9-10H2,1-3H3
• InChIKey: HTMFRJFDVKDKFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-(1-hydroxybutan-2-yl)-5-methyl-N-(thiophen-2-ylmethyl)thiophene-3-carboxamide
• IUPAC传统名: 4-ethyl-N-(1-hydroxybutan-2-yl)-5-methyl-N-(thiophen-2-ylmethyl)thiophene-3-carboxamide
• 别名: 4-ethyl-N-[1-(hydroxymethyl)propyl]-5-methyl-N-(2-thienylmethyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093709
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.541881
• LogD (pH = 7.4): 4.541881
• Log P: 4.541881
• 摩尔折射率: 93.4717 cm^3
• 极化性: 35.275608 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.14
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7