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

• ChemBase编号: 479525
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NC1CC(CC(C1)(C)C)(C)C
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NC1CC(C)(C)CC(C1)(C)C)OC
• InChI: InChI=1S/C24H35N3O4/c1-23(2)13-17(14-24(3,4)15-23)25-20(28)9-10-21-26-27-22(31-21)12-16-11-18(29-5)7-8-19(16)30-6/h7-8,11,17H,9-10,12-15H2,1-6H3,(H,25,28)
• InChIKey: OHKTUTWCTBLJIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.989372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9348114
• LogD (pH = 7.4): 2.9348114
• Log P: 2.9348114
• 摩尔折射率: 120.1871 cm^3
• 极化性: 46.25717 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.85
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6