N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase编号: 630718
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc(on1)CCCC(=O)NCC1N(CCC1)CC)c1c(C)cccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H28N4O2/c1-3-24-13-7-9-16(24)14-21-18(25)11-6-12-19-22-20(23-26-19)17-10-5-4-8-15(17)2/h4-5,8,10,16H,3,6-7,9,11-14H2,1-2H3,(H,21,25)
• InChIKey: APGSNBLJFNMAFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.01
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.13675007
• LogD (pH = 7.4): 1.8476351
• Log P: 3.302371
• 摩尔折射率: 113.7592 cm^3
• 极化性: 39.74011 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.410151
• 质子受体: 4