N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-methylthiophene-2-carboxamide

• ChemBase编号: 370590
• 分子式: C11H13N3O3S
• 平均质量: 267.30422
• 单一同位素质量: 267.06776229
• SMILES: n1c(onc1CCNC(=O)c1c(ccs1)C)CO
• Canonical SMILES: OCc1onc(n1)CCNC(=O)c1sccc1C
• InChI: InChI=1S/C11H13N3O3S/c1-7-3-5-18-10(7)11(16)12-4-2-8-13-9(6-15)17-14-8/h3,5,15H,2,4,6H2,1H3,(H,12,16)
• InChIKey: BMNYWFWUUHCUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-methylthiophene-2-carboxamide
• 别名: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.81506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0103585
• LogD (pH = 7.4): 1.0103568
• Log P: 1.0103585
• 摩尔折射率: 67.5459 cm^3
• 极化性: 24.600698 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.66
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5