N-(6-hydroxy-6-methylheptan-2-yl)-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 535049
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NC(CCCC(O)(C)C)C
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C22H33N3O4/c1-16(8-7-15-22(2,3)27)23-19(26)12-14-21-25-24-20(29-21)13-11-17-9-5-6-10-18(17)28-4/h5-6,9-10,16,27H,7-8,11-15H2,1-4H3,(H,23,26)
• InChIKey: LTGLBPGOLVZLSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-hydroxy-6-methylheptan-2-yl)-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-(6-hydroxy-6-methylheptan-2-yl)-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-(5-hydroxy-1,5-dimethylhexyl)-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.119164
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.009164
• LogD (pH = 7.4): 2.009164
• Log P: 2.009164
• 摩尔折射率: 113.1424 cm^3
• 极化性: 43.17849 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.37
• LOG S: -5.48
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 11