N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(hydroxymethyl)pyridine-2-carboxamide

• ChemBase编号: 597875
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(onc1CCNC(=O)c1nccc(c1)CO)C1CCCC1
• Canonical SMILES: OCc1ccnc(c1)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H20N4O3/c21-10-11-5-7-17-13(9-11)15(22)18-8-6-14-19-16(23-20-14)12-3-1-2-4-12/h5,7,9,12,21H,1-4,6,8,10H2,(H,18,22)
• InChIKey: QQCXZCYFGUUQIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.220603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3500792
• LogD (pH = 7.4): 1.3500928
• Log P: 1.350093
• 摩尔折射率: 84.8008 cm^3
• 极化性: 31.57981 Å^3
• 极化表面积: 101.14 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: 6
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.77
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 6