3-ethyl-5-hydroxy-N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]adamantane-1-carboxamide

• ChemBase编号: 474872
• 分子式: C23H31NO2
• 平均质量: 353.49774
• 单一同位素质量: 353.23547924
• SMILES: C12(C(=O)N(C/C=C/c3ccccc3)C)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)N(C/C=C/c1ccccc1)C
• InChI: InChI=1S/C23H31NO2/c1-3-21-12-19-13-22(15-21,17-23(26,14-19)16-21)20(25)24(2)11-7-10-18-8-5-4-6-9-18/h4-10,19,26H,3,11-17H2,1-2H3/b10-7+
• InChIKey: HTNVESPZAHRVJF-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-hydroxy-N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]adamantane-1-carboxamide
• IUPAC传统名: 3-ethyl-5-hydroxy-N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]adamantane-1-carboxamide
• 别名: 3-ethyl-5-hydroxy-N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.718275
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7839425
• LogD (pH = 7.4): 3.7839825
• Log P: 3.7839832
• 摩尔折射率: 105.6933 cm^3
• 极化性: 41.120033 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.0
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5