N-(1-hydroxybutan-2-yl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase编号: 724917
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(nc(on1)CCCC(=O)NC(CO)CC)c1c(C)cccc1
• Canonical SMILES: CCC(NC(=O)CCCc1onc(n1)c1ccccc1C)CO
• InChI: InChI=1S/C17H23N3O3/c1-3-13(11-21)18-15(22)9-6-10-16-19-17(20-23-16)14-8-5-4-7-12(14)2/h4-5,7-8,13,21H,3,6,9-11H2,1-2H3,(H,18,22)
• InChIKey: GYZMDEYTBPGFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
• 别名: N-[1-(hydroxymethyl)propyl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide

理论计算性质

JChem

• Acid pKa: 14.781569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.727694
• LogD (pH = 7.4): 2.727694
• Log P: 2.7276943
• 摩尔折射率: 99.0154 cm^3
• 极化性: 34.044857 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.65
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 8