N'-(2-methylphenyl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanediamide

• ChemBase编号: 371391
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1c(onc1CNC(=O)CC(=O)Nc1c(C)cccc1)C1OCCC1
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H20N4O4/c1-11-5-2-3-6-12(11)19-16(23)9-15(22)18-10-14-20-17(25-21-14)13-7-4-8-24-13/h2-3,5-6,13H,4,7-10H2,1H3,(H,18,22)(H,19,23)
• InChIKey: UGCACWBQOHOGRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-methylphenyl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanediamide
• IUPAC传统名: N'-(2-methylphenyl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanediamide
• 别名: N-(2-methylphenyl)-N'-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}malonamide

理论计算性质

JChem

• Acid pKa: 12.417544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6241306
• LogD (pH = 7.4): 1.6241268
• Log P: 1.6241306
• 摩尔折射率: 91.945 cm^3
• 极化性: 33.982853 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.37
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 6