N-[(2,4-dihydroxyphenyl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 842872
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: C(=O)(NCc1c(cc(cc1)O)O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Oc1ccc(c(c1)O)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H23NO4/c1-19(2,24)9-8-13-4-3-5-14(10-13)18(23)20-12-15-6-7-16(21)11-17(15)22/h3-7,10-11,21-22,24H,8-9,12H2,1-2H3,(H,20,23)
• InChIKey: YOVRCTVUPSCXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dihydroxyphenyl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(2,4-dihydroxyphenyl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-(2,4-dihydroxybenzyl)-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.071812
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.8278205
• LogD (pH = 7.4): 2.818839
• Log P: 2.8279364
• 摩尔折射率: 93.8364 cm^3
• 极化性: 35.55261 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.85
• LOG S: -2.6
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6