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

• ChemBase编号: 725675
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(nc(on1)CCC(=O)N(C(Cc1nccc(c1)C)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C22H26N4O3/c1-15-11-12-23-17(13-15)14-16(2)26(3)21(27)10-9-20-24-22(25-29-20)18-7-5-6-8-19(18)28-4/h5-8,11-13,16H,9-10,14H2,1-4H3
• InChIKey: OHQLJOLCHLMLAV-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-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]propanamide
• 别名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1889684
• LogD (pH = 7.4): 3.3844416
• Log P: 3.3876584
• 摩尔折射率: 121.5909 cm^3
• 极化性: 42.794685 Å^3
• 极化表面积: 81.35 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: 0
• Log P: 1.41
• LOG S: -1.98
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8