3-ethyl-5-hydroxy-N-[3-(4-hydroxyphenyl)propyl]adamantane-1-carboxamide

• ChemBase编号: 653958
• 分子式: C22H31NO3
• 平均质量: 357.48644
• 单一同位素质量: 357.23039386
• SMILES: C12(C(=O)NCCCc3ccc(cc3)O)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)NCCCc1ccc(cc1)O
• InChI: InChI=1S/C22H31NO3/c1-2-20-10-17-11-21(13-20,15-22(26,12-17)14-20)19(25)23-9-3-4-16-5-7-18(24)8-6-16/h5-8,17,24,26H,2-4,9-15H2,1H3,(H,23,25)
• InChIKey: GFNLDJVNAVLUEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505608
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3800058
• LogD (pH = 7.4): 3.3766835
• Log P: 3.380056
• 摩尔折射率: 101.8149 cm^3
• 极化性: 40.03663 Å^3
• 极化表面积: 69.56 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: 3
• 质子供体: 3
• Log P: 2.97
• LOG S: -3.76
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6