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

• ChemBase编号: 717641
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(noc1CN(C(=O)CCc1cc(c(cc1)C)C)C)C(C)C
• Canonical SMILES: O=C(N(Cc1onc(n1)C(C)C)C)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H25N3O2/c1-12(2)18-19-16(23-20-18)11-21(5)17(22)9-8-15-7-6-13(3)14(4)10-15/h6-7,10,12H,8-9,11H2,1-5H3
• InChIKey: QAFBBAFHVKKJIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1286817
• LogD (pH = 7.4): 4.1286817
• Log P: 4.1286817
• 摩尔折射率: 92.0461 cm^3
• 极化性: 34.419426 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.09
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5