N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 853902
• 分子式: C14H17NO2S2
• 平均质量: 295.42028
• 单一同位素质量: 295.07007079
• SMILES: C(=O)(c1cscc1)N(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cscc1)Cc1cscc1)CO
• InChI: InChI=1S/C14H17NO2S2/c1-2-13(8-16)15(7-11-3-5-18-9-11)14(17)12-4-6-19-10-12/h3-6,9-10,13,16H,2,7-8H2,1H3
• InChIKey: QNZAEYSMFYTDTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093755
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8055906
• LogD (pH = 7.4): 2.8055906
• Log P: 2.8055906
• 摩尔折射率: 78.9891 cm^3
• 极化性: 29.93006 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 2.6
• LOG S: -3.57
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6