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

• ChemBase编号: 738238
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nc(on1)CCC(=O)NC(Cn1nccc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)NC(Cn1cccn1)C
• InChI: InChI=1S/C18H21N5O3/c1-13(12-23-11-5-10-19-23)20-16(24)8-9-17-21-18(22-26-17)14-6-3-4-7-15(14)25-2/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,20,24)
• InChIKey: MOOIIGGKRZRYSH-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-[1-(1H-pyrazol-1-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(pyrazol-1-yl)propan-2-yl]propanamide
• 别名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.804791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9476225
• LogD (pH = 7.4): 1.9477526
• Log P: 1.9477543
• 摩尔折射率: 118.0125 cm^3
• 极化性: 36.91994 Å^3
• 极化表面积: 95.07 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: 0.6
• LOG S: -2.31
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8