N-(4-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193389
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(C12CCC(C1)C(C2=C)(C)C)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H23NO2/c1-12(21)14-5-7-16(8-6-14)20-17(22)19-10-9-15(11-19)18(3,4)13(19)2/h5-8,15H,2,9-11H2,1,3-4H3,(H,20,22)
• InChIKey: GZRSFDHLYNQBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: N-(4-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164249299
• PubChem CID: 5133537

理论计算性质

• Acid pKa: 13.180903
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3432841
• LogD (pH = 7.4): 3.3432837
• Log P: 3.3432844
• 摩尔折射率: 88.5222 cm^3
• 极化性: 33.819416 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds