N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide

• ChemBase编号: 563234
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc(on1)CCC(=O)N(Cc1cn(nc1)CC)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)N(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C19H23N5O3/c1-4-24-13-14(11-20-24)12-23(2)18(25)10-9-17-21-19(22-27-17)15-7-5-6-8-16(15)26-3/h5-8,11,13H,4,9-10,12H2,1-3H3
• InChIKey: BOBRSLJLPIECSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.24

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.053669
• LogD (pH = 7.4): 2.0537431
• Log P: 2.053744
• 摩尔折射率: 123.7626 cm^3
• 极化性: 38.673992 Å^3
• 极化表面积: 86.28 Å^2