3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-hydroxypropanamide

• ChemBase编号: 121779
• 分子式: C17H27NO3
• 平均质量: 293.40118
• 单一同位素质量: 293.19909373
• SMILES: c1(c(C(C)(C)C)cc(cc1C(C)(C)C)CCC(=O)NO)O
• Canonical SMILES: ONC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C17H27NO3/c1-16(2,3)12-9-11(7-8-14(19)18-21)10-13(15(12)20)17(4,5)6/h9-10,20-21H,7-8H2,1-6H3,(H,18,19)
• InChIKey: SCUCTSXFKMZLNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-hydroxypropanamide
• IUPAC传统名: 3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-hydroxypropanamide
• 别名: 3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-hydroxypropanamide

登记号

• PubChem SID: 162216132
• PubChem CID: 3843960

理论计算性质

• Acid pKa: 8.897949
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.0318127
• LogD (pH = 7.4): 4.0184608
• Log P: 4.0319858
• 摩尔折射率: 84.8661 cm^3
• 极化性: 32.85685 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true