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

• ChemBase编号: 396215
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(nc(on1)CCC(=O)NC1c2c(CCC1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C22H23N3O3/c1-27-19-12-5-4-10-17(19)22-24-21(28-25-22)14-13-20(26)23-18-11-6-8-15-7-2-3-9-16(15)18/h2-5,7,9-10,12,18H,6,8,11,13-14H2,1H3,(H,23,26)
• InChIKey: RZDMBAWQENEVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• IUPAC传统名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• 别名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.962963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0587225
• LogD (pH = 7.4): 4.0587225
• Log P: 4.0587225
• 摩尔折射率: 117.3957 cm^3
• 极化性: 41.119324 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.28
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6