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

• ChemBase编号: 396920
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCc1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C22H25N3O3/c1-16-3-5-18(6-4-16)15-23-20(26)12-14-22-25-24-21(28-22)13-9-17-7-10-19(27-2)11-8-17/h3-8,10-11H,9,12-15H2,1-2H3,(H,23,26)
• InChIKey: AQJKMMOZJNCKLF-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-[(4-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[(4-methylphenyl)methyl]propanamide
• 别名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(4-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.003116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8015428
• LogD (pH = 7.4): 2.801543
• Log P: 2.801543
• 摩尔折射率: 108.9171 cm^3
• 极化性: 41.005733 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 1.75
• LOG S: -5.38
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8