N-ethyl-4-oxo-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}adamantane-1-carboxamide

• ChemBase编号: 341407
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: C12(C(=O)N(Cc3c(OCC=C)cccc3)CC)CC3C(=O)C(C1)CC(C2)C3
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)C12CC3CC(C2)C(=O)C(C1)C3)CC
• InChI: InChI=1S/C23H29NO3/c1-3-9-27-20-8-6-5-7-17(20)15-24(4-2)22(26)23-12-16-10-18(13-23)21(25)19(11-16)14-23/h3,5-8,16,18-19H,1,4,9-15H2,2H3
• InChIKey: AGZZXUCMQFHTNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-oxo-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}adamantane-1-carboxamide
• IUPAC传统名: N-ethyl-4-oxo-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}adamantane-1-carboxamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyl-4-oxoadamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 19.537542
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0077534
• LogD (pH = 7.4): 4.007762
• Log P: 4.007762
• 摩尔折射率: 105.6842 cm^3
• 极化性: 41.160027 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.51
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7