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

• ChemBase编号: 318969
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(onc1CCNC(=O)CCc1c(OC)cccc1)C1CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H23N3O3/c1-23-15-8-3-2-5-13(15)9-10-17(22)19-12-11-16-20-18(24-21-16)14-6-4-7-14/h2-3,5,8,14H,4,6-7,9-12H2,1H3,(H,19,22)
• InChIKey: MUTAPPUXRHUECS-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-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(2-methoxyphenyl)propanamide
• 别名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.110692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8379822
• LogD (pH = 7.4): 2.8379822
• Log P: 2.8379824
• 摩尔折射率: 91.0284 cm^3
• 极化性: 34.54242 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: 1.78
• LOG S: -3.12
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8