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

• ChemBase编号: 523027
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NC1CC(CC(C1)(C)C)(C)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NC1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C24H35N3O3/c1-23(2)14-18(15-24(3,4)16-23)25-20(28)11-13-22-27-26-21(30-22)12-8-17-6-9-19(29-5)10-7-17/h6-7,9-10,18H,8,11-16H2,1-5H3,(H,25,28)
• InChIKey: LGAIIUUUABTESU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.296953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5370512
• LogD (pH = 7.4): 3.5370514
• Log P: 3.5370514
• 摩尔折射率: 118.3249 cm^3
• 极化性: 45.495525 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: 3.33
• LOG S: -6.25
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7