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

• ChemBase编号: 501701
• 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)NCc1c(c(OC)ccc1)OC)c1c(C)cccc1
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H23N3O4/c1-14-7-4-5-9-16(14)21-23-19(28-24-21)12-11-18(25)22-13-15-8-6-10-17(26-2)20(15)27-3/h4-10H,11-13H2,1-3H3,(H,22,25)
• InChIKey: XRYHKVHOLULQKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.021059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4293692
• LogD (pH = 7.4): 3.4293692
• Log P: 3.4293692
• 摩尔折射率: 116.7183 cm^3
• 极化性: 40.685623 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.79
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8