N-(3-hydroxy-2,2-dimethylpropyl)-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 354101
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1)(C)C
• InChI: InChI=1S/C23H27N3O3/c1-23(2,16-27)15-24-20(28)12-13-21-25-26-22(29-21)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,27H,12-16H2,1-2H3,(H,24,28)
• InChIKey: GTCSWUJEVUCVOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,2-dimethylpropyl)-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-(3-hydroxy-2,2-dimethylpropyl)-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: 3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.763359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2655091
• LogD (pH = 7.4): 2.2655091
• Log P: 2.2655094
• 摩尔折射率: 113.2523 cm^3
• 极化性: 44.291965 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -5.13
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 9