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

• ChemBase编号: 649845
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: n1c(noc1CCNC(=O)c1c(ccs1)C)C1CC1
• Canonical SMILES: O=C(c1sccc1C)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C13H15N3O2S/c1-8-5-7-19-11(8)13(17)14-6-4-10-15-12(16-18-10)9-2-3-9/h5,7,9H,2-4,6H2,1H3,(H,14,17)
• InChIKey: WPXNVWGEFRYGBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.793641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5280046
• LogD (pH = 7.4): 2.5280046
• Log P: 2.5280046
• 摩尔折射率: 73.2429 cm^3
• 极化性: 26.784126 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.08
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5