N-(4-{[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})carbamoyl]methyl}phenyl)butanamide

• ChemBase编号: 393328
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(onc1CC(C)C)CN(C(=O)Cc1ccc(NC(=O)CCC)cc1)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)N(Cc1onc(n1)CC(C)C)C
• InChI: InChI=1S/C20H28N4O3/c1-5-6-18(25)21-16-9-7-15(8-10-16)12-20(26)24(4)13-19-22-17(23-27-19)11-14(2)3/h7-10,14H,5-6,11-13H2,1-4H3,(H,21,25)
• InChIKey: WRKXFJFYXMUWQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})carbamoyl]methyl}phenyl)butanamide
• IUPAC传统名: N-(4-{[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})carbamoyl]methyl}phenyl)butanamide
• 别名: N-(4-{2-[[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino]-2-oxoethyl}phenyl)butanamide

理论计算性质

JChem

• 摩尔折射率: 106.0287 cm^3
• 极化性: 39.469837 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.1877165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.299659
• LogD (pH = 7.4): 3.299659
• Log P: 3.299659

Provided by Chembridge

• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.46