2,6-dihydroxy-N-[1-(3-hydroxyadamantan-1-yl)ethyl]benzamide

• ChemBase编号: 738740
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: C(=O)(c1c(O)cccc1O)NC(C12CC3(CC(C1)CC(C2)C3)O)C
• Canonical SMILES: CC(C12CC3CC(C1)CC(C2)(C3)O)NC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C19H25NO4/c1-11(20-17(23)16-14(21)3-2-4-15(16)22)18-6-12-5-13(7-18)9-19(24,8-12)10-18/h2-4,11-13,21-22,24H,5-10H2,1H3,(H,20,23)
• InChIKey: HFTRYADNCWVQBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-[1-(3-hydroxyadamantan-1-yl)ethyl]benzamide
• IUPAC传统名: 2,6-dihydroxy-N-[1-(3-hydroxyadamantan-1-yl)ethyl]benzamide
• 别名: 2,6-dihydroxy-N-[1-(3-hydroxy-1-adamantyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.039066
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.2664447
• LogD (pH = 7.4): 3.1777666
• Log P: 3.267689
• 摩尔折射率: 90.2803 cm^3
• 极化性: 34.926834 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 3.43
• LOG S: -3.97
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 3