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

• ChemBase编号: 848061
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(onc1CCC)CN(C(=O)CCc1cc(c(cc1)C)C)C
• Canonical SMILES: CCCc1noc(n1)CN(C(=O)CCc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-5-6-16-19-17(23-20-16)12-21(4)18(22)10-9-15-8-7-13(2)14(3)11-15/h7-8,11H,5-6,9-10,12H2,1-4H3
• InChIKey: UIRWINHEJOEAOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0122595
• LogD (pH = 7.4): 4.0122595
• Log P: 4.0122595
• 摩尔折射率: 92.0726 cm^3
• 极化性: 34.419632 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.11
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5