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

• ChemBase编号: 820957
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: n1(ncc(c1)CNC(=O)CCc1nnc(o1)CCc1ccc(cc1)OC)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C25H27N5O3/c1-18-5-3-4-6-22(18)30-17-20(16-27-30)15-26-23(31)12-14-25-29-28-24(33-25)13-9-19-7-10-21(32-2)11-8-19/h3-8,10-11,16-17H,9,12-15H2,1-2H3,(H,26,31)
• InChIKey: JISQCFICFRXCCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.81
• LOG S: -6.53
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 127.2788 cm^3
• 极化性: 48.08081 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.933177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.88733
• LogD (pH = 7.4): 2.887361
• Log P: 2.8873615