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

• ChemBase编号: 861939
• 分子式: C21H22ClN3O3
• 平均质量: 399.87068
• 单一同位素质量: 399.13496926
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClN3O3/c1-27-18-8-5-15(6-9-18)7-11-20-24-25-21(28-20)12-10-19(26)23-14-16-3-2-4-17(22)13-16/h2-6,8-9,13H,7,10-12,14H2,1H3,(H,23,26)
• InChIKey: NHNGBFHFZNCCDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8921661
• LogD (pH = 7.4): 2.8921661
• Log P: 2.8921661
• 摩尔折射率: 108.6807 cm^3
• 极化性: 41.12974 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: 1.97
• LOG S: -5.56
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8