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

• ChemBase编号: 746535
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(noc1CNC(=O)CC(=O)Nc1c(ccc(c1)C)C)C(C)C
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)ccc1C)NCc1onc(n1)C(C)C
• InChI: InChI=1S/C17H22N4O3/c1-10(2)17-20-16(24-21-17)9-18-14(22)8-15(23)19-13-7-11(3)5-6-12(13)4/h5-7,10H,8-9H2,1-4H3,(H,18,22)(H,19,23)
• InChIKey: PLZZIVRPYSRSIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.458007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9893537
• LogD (pH = 7.4): 2.98935
• Log P: 2.9893537
• 摩尔折射率: 92.4479 cm^3
• 极化性: 33.8192 Å^3
• 极化表面积: 97.12 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: 2
• Log P: 0.99
• LOG S: -2.45
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6