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

• ChemBase编号: 467084
• 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(c1ccccc1)CCC
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)CCc1nnc(o1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C24H29N3O3/c1-3-7-21(19-8-5-4-6-9-19)25-22(28)15-17-24-27-26-23(30-24)16-12-18-10-13-20(29-2)14-11-18/h4-6,8-11,13-14,21H,3,7,12,15-17H2,1-2H3,(H,25,28)
• InChIKey: NPASZHYSCHGJMC-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-phenylbutyl)propanamide
• IUPAC传统名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(1-phenylbutyl)propanamide
• 别名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(1-phenylbutyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.001956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6717875
• LogD (pH = 7.4): 3.6717875
• Log P: 3.6717877
• 摩尔折射率: 117.4197 cm^3
• 极化性: 44.76319 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -6.03
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8