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

• ChemBase编号: 430063
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n1c(onc1C)CN(C(=O)CC(=O)Nc1ccc(cc1)C)C
• Canonical SMILES: O=C(CC(=O)N(Cc1onc(n1)C)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C15H18N4O3/c1-10-4-6-12(7-5-10)17-13(20)8-15(21)19(3)9-14-16-11(2)18-22-14/h4-7H,8-9H2,1-3H3,(H,17,20)
• InChIKey: PGVQUFBXAIRJGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.151644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5395021
• LogD (pH = 7.4): 1.5395013
• Log P: 1.5395021
• 摩尔折射率: 83.102 cm^3
• 极化性: 30.230108 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.02
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5