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

• ChemBase编号: 360462
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: n1c(noc1CC(C)C)CN(C(=O)CCc1cc(c(cc1)C)C)CC
• Canonical SMILES: CCN(C(=O)CCc1ccc(c(c1)C)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C20H29N3O2/c1-6-23(13-18-21-19(25-22-18)11-14(2)3)20(24)10-9-17-8-7-15(4)16(5)12-17/h7-8,12,14H,6,9-11,13H2,1-5H3
• InChIKey: QXVMLHLWCQIXAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6699743
• LogD (pH = 7.4): 4.6699743
• Log P: 4.6699743
• 摩尔折射率: 101.3698 cm^3
• 极化性: 38.10042 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.79
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8