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

• ChemBase编号: 547045
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N(C(c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N(C(c1ccc(cc1)OC)C)C
• InChI: InChI=1S/C24H29N3O4/c1-17(19-8-12-21(30-4)13-9-19)27(2)24(28)16-15-23-26-25-22(31-23)14-7-18-5-10-20(29-3)11-6-18/h5-6,8-13,17H,7,14-16H2,1-4H3
• InChIKey: DSFNFSOHUMSRIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7707012
• LogD (pH = 7.4): 2.7707014
• Log P: 2.7707014
• 摩尔折射率: 119.6546 cm^3
• 极化性: 45.44674 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -4.2
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8