N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 845263
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: n1c(onc1CCNC(=O)c1cc(=O)cc(o1)C)C1CCCC1
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H19N3O4/c1-10-8-12(20)9-13(22-10)15(21)17-7-6-14-18-16(23-19-14)11-4-2-3-5-11/h8-9,11H,2-7H2,1H3,(H,17,21)
• InChIKey: VALSUQAUARMUQJ-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]-6-methyl-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-6-methyl-4-oxopyran-2-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.203623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7727867
• LogD (pH = 7.4): 1.7727867
• Log P: 1.7727867
• 摩尔折射率: 86.2595 cm^3
• 极化性: 31.260115 Å^3
• 极化表面积: 94.32 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.88
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 5