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

• ChemBase编号: 483032
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CCc1nnc(o1)CCc1ccccc1OC)C
• InChI: InChI=1S/C24H29N3O3/c1-4-18-9-11-19(12-10-18)17-27(2)24(28)16-15-23-26-25-22(30-23)14-13-20-7-5-6-8-21(20)29-3/h5-12H,4,13-17H2,1-3H3
• InChIKey: VTJGCAAOFPFRFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4697876
• LogD (pH = 7.4): 3.4697876
• Log P: 3.4697876
• 摩尔折射率: 118.4148 cm^3
• 极化性: 44.687172 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.3
• LOG S: -5.68
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8