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

• ChemBase编号: 461869
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(nc(on1)CCC(=O)NCCc1c(OC)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CCc1onc(n1)c1ccccc1OC
• InChI: InChI=1S/C21H23N3O4/c1-26-17-9-5-3-7-15(17)13-14-22-19(25)11-12-20-23-21(24-28-20)16-8-4-6-10-18(16)27-2/h3-10H,11-14H2,1-2H3,(H,22,25)
• InChIKey: HHDURWWZXVQUGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.08602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2038617
• LogD (pH = 7.4): 3.2038617
• Log P: 3.2038617
• 摩尔折射率: 116.4321 cm^3
• 极化性: 40.768036 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: 1.74
• LOG S: -3.46
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 9