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

• ChemBase编号: 785793
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(onc1C(C)C)C1N(CC(=O)NCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(CN1CCCC1c1onc(n1)C(C)C)NCc1ccccc1C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)18-21-19(25-22-18)16-9-6-10-23(16)12-17(24)20-11-15-8-5-4-7-14(15)3/h4-5,7-8,13,16H,6,9-12H2,1-3H3,(H,20,24)
• InChIKey: NHPWFMCVFLIGLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9911585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8851972
• LogD (pH = 7.4): 3.3231661
• Log P: 3.3329213
• 摩尔折射率: 98.1132 cm^3
• 极化性: 37.13661 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.77
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6