4-(1H-indol-3-yl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}butanamide

• ChemBase编号: 759229
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n1c(noc1CN(C(=O)CCCc1c[nH]c2c1cccc2)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)CCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H24N4O2/c1-16-7-5-8-17(13-16)23-25-21(29-26-23)15-27(2)22(28)12-6-9-18-14-24-20-11-4-3-10-19(18)20/h3-5,7-8,10-11,13-14,24H,6,9,12,15H2,1-2H3
• InChIKey: UGDSLMVWTIVDGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.170927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.826021
• LogD (pH = 7.4): 4.826021
• Log P: 4.826021
• 摩尔折射率: 124.2777 cm^3
• 极化性: 44.548874 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.92
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7