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

• ChemBase编号: 605500
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NC(c1ccc(cc1)C)CC
• Canonical SMILES: CCC(c1ccc(cc1)C)NC(=O)CCc1nnc(o1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C24H29N3O3/c1-4-21(19-10-5-17(2)6-11-19)25-22(28)14-16-24-27-26-23(30-24)15-9-18-7-12-20(29-3)13-8-18/h5-8,10-13,21H,4,9,14-16H2,1-3H3,(H,25,28)
• InChIKey: TUFMXQIVYSSPRG-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-[1-(4-methylphenyl)propyl]propanamide
• IUPAC传统名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-(4-methylphenyl)propyl]propanamide
• 别名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-(4-methylphenyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.021197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7406402
• LogD (pH = 7.4): 3.7406404
• Log P: 3.7406404
• 摩尔折射率: 117.8599 cm^3
• 极化性: 44.686043 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -6.11
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8