N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 359783
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(noc1CN(C(=O)C1NCCC1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)C1CCCN1)C
• InChI: InChI=1S/C16H20N4O2/c1-11-5-3-6-12(9-11)15-18-14(22-19-15)10-20(2)16(21)13-7-4-8-17-13/h3,5-6,9,13,17H,4,7-8,10H2,1-2H3
• InChIKey: JJYVXGDMCNECQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2303118
• LogD (pH = 7.4): -0.28032723
• Log P: 2.0924196
• 摩尔折射率: 94.6879 cm^3
• 极化性: 32.376125 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.66
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4