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

• ChemBase编号: 563530
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCc1c(cncc1)C
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCc1ccncc1C
• InChI: InChI=1S/C21H24N4O3/c1-15-13-22-12-11-17(15)14-23-19(26)8-10-21-25-24-20(28-21)9-7-16-5-3-4-6-18(16)27-2/h3-6,11-13H,7-10,14H2,1-2H3,(H,23,26)
• InChIKey: YVGHXNSBXQHVOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.60563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3081278
• LogD (pH = 7.4): 1.5785098
• Log P: 1.5838705
• 摩尔折射率: 106.7602 cm^3
• 极化性: 40.121227 Å^3
• 极化表面积: 90.14 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: 0.21
• LOG S: -4.59
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 8