N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 769059
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(onc1CC(C)C)CN(C(=O)c1c(C2CNCC2)cccc1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)c1ccccc1C1CNCC1)C)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)10-17-21-18(25-22-17)12-23(3)19(24)16-7-5-4-6-15(16)14-8-9-20-11-14/h4-7,13-14,20H,8-12H2,1-3H3
• InChIKey: LATKNTOBZCWSQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyrrolidin-3-yl)benzamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82411784
• LogD (pH = 7.4): -0.38425347
• Log P: 2.535155
• 摩尔折射率: 98.6294 cm^3
• 极化性: 36.92201 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: 0.99
• LOG S: -2.54
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6