3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide

• ChemBase编号: 682032
• 分子式: C21H29NO4
• 平均质量: 359.45926
• 单一同位素质量: 359.20965841
• SMILES: C12(C(=O)NCc3cc(c(cc3)O)OC)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: COc1cc(CNC(=O)C23CC4CC(C2)(O)CC(C3)(C4)CC)ccc1O
• InChI: InChI=1S/C21H29NO4/c1-3-19-7-15-8-20(11-19,13-21(25,9-15)12-19)18(24)22-10-14-4-5-16(23)17(6-14)26-2/h4-6,15,23,25H,3,7-13H2,1-2H3,(H,22,24)
• InChIKey: XJSNFVNPLYDXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide
• IUPAC传统名: 3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide
• 别名: 3-ethyl-5-hydroxy-N-(4-hydroxy-3-methoxybenzyl)adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.928683
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4891353
• LogD (pH = 7.4): 2.4878795
• Log P: 2.4891548
• 摩尔折射率: 98.9221 cm^3
• 极化性: 38.8794 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.53
• LOG S: -3.98
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5