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

• ChemBase编号: 765803
• 分子式: C21H22ClN3O3
• 平均质量: 399.87068
• 单一同位素质量: 399.13496926
• SMILES: c1(nnc(o1)CCC(=O)NCCc1ccc(Cl)cc1)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)c1nnc(o1)CCC(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClN3O3/c1-27-20(16-5-3-2-4-6-16)21-25-24-19(28-21)12-11-18(26)23-14-13-15-7-9-17(22)10-8-15/h2-10,20H,11-14H2,1H3,(H,23,26)
• InChIKey: NEVKXLJFFQTWOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.71
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 1.03

JChem

• 摩尔折射率: 108.4609 cm^3
• 极化性: 41.2888 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
• Acid pKa: 14.43433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.821898
• LogD (pH = 7.4): 2.821898
• Log P: 2.821898