N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase编号: 327327
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: n1c(oc(n1)CCC(=O)NCCc1c(cc(cc1)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1CCNC(=O)CCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C21H23N3O4/c1-26-17-9-8-15(18(14-17)27-2)12-13-22-19(25)10-11-20-23-24-21(28-20)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3,(H,22,25)
• InChIKey: PIGBACKPCHCDRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.181963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0419085
• LogD (pH = 7.4): 2.0419085
• Log P: 2.0419085
• 摩尔折射率: 116.4321 cm^3
• 极化性: 40.764256 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.77
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7