N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N'-(2,4-dimethylphenyl)-N-methylethanediamide

• ChemBase编号: 616234
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(noc1CN(C(=O)C(=O)Nc1c(cc(cc1)C)C)C)C1CC1
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)C(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C17H20N4O3/c1-10-4-7-13(11(2)8-10)18-16(22)17(23)21(3)9-14-19-15(20-24-14)12-5-6-12/h4,7-8,12H,5-6,9H2,1-3H3,(H,18,22)
• InChIKey: XUOGGXPBZOTYTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.565891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.791728
• LogD (pH = 7.4): 2.7917
• Log P: 2.7917285
• 摩尔折射率: 90.9932 cm^3
• 极化性: 33.10222 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: 1.01
• LOG S: -2.46
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5