3,3-dimethyl-2-methylidene-N-(4-methylphenyl)bicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193317
• 分子式: C18H23NO
• 平均质量: 269.38132
• 单一同位素质量: 269.17796436
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C18H23NO/c1-12-5-7-15(8-6-12)19-16(20)18-10-9-14(11-18)17(3,4)13(18)2/h5-8,14H,2,9-11H2,1,3-4H3,(H,19,20)
• InChIKey: ABHRTSZRXZVMIQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249227
• PubChem CID: 4367686

理论计算性质

• Acid pKa: 14.00446
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.299058
• LogD (pH = 7.4): 4.299058
• Log P: 4.299058
• 摩尔折射率: 83.1606 cm^3
• 极化性: 31.86842 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 2
• 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