N-[(4-methylphenyl)methyl]-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propanamide

• ChemBase编号: 641917
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(onc1C(C)C)C1N(CCC(=O)NCc2ccc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(cc1)C)CCN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-14(2)19-22-20(26-23-19)17-5-4-11-24(17)12-10-18(25)21-13-16-8-6-15(3)7-9-16/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,21,25)
• InChIKey: GKUGRGDWTWGZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)methyl]-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propanamide
• IUPAC传统名: 3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
• 别名: 3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-N-(4-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.015177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.591251
• LogD (pH = 7.4): 3.204449
• Log P: 3.5237017
• 摩尔折射率: 102.8126 cm^3
• 极化性: 38.975906 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.69
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7