2-(3-hydroxyadamantan-1-yl)-N-[(3-methoxy-2-propoxyphenyl)methyl]acetamide

• ChemBase编号: 511040
• 分子式: C23H33NO4
• 平均质量: 387.51242
• 单一同位素质量: 387.24095854
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)CC(=O)NCc1c(c(OC)ccc1)OCCC
• Canonical SMILES: CCCOc1c(cccc1OC)CNC(=O)CC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C23H33NO4/c1-3-7-28-21-18(5-4-6-19(21)27-2)14-24-20(25)13-22-9-16-8-17(10-22)12-23(26,11-16)15-22/h4-6,16-17,26H,3,7-15H2,1-2H3,(H,24,25)
• InChIKey: HFKITWBLCNRMJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyadamantan-1-yl)-N-[(3-methoxy-2-propoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(3-hydroxyadamantan-1-yl)-N-[(3-methoxy-2-propoxyphenyl)methyl]acetamide
• 别名: 2-(3-hydroxy-1-adamantyl)-N-(3-methoxy-2-propoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.492413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.702397
• LogD (pH = 7.4): 2.7023978
• Log P: 2.7023978
• 摩尔折射率: 108.1501 cm^3
• 极化性: 42.62885 Å^3
• 极化表面积: 67.79 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: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.65
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 8