N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-3-phenoxypropanamide

• ChemBase编号: 689065
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(onc1CCNC(=O)CCOc1ccccc1)C1CCC1
• Canonical SMILES: O=C(CCOc1ccccc1)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H21N3O3/c21-16(10-12-22-14-7-2-1-3-8-14)18-11-9-15-19-17(23-20-15)13-5-4-6-13/h1-3,7-8,13H,4-6,9-12H2,(H,18,21)
• InChIKey: PGADFSYZRPSLSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.025573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4866297
• LogD (pH = 7.4): 2.4866297
• Log P: 2.4866297
• 摩尔折射率: 85.9038 cm^3
• 极化性: 32.709557 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.92
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8