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

• ChemBase编号: 193525
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C18H23NO2/c1-12-17(2,3)13-9-10-18(12,11-13)16(20)19-14-5-7-15(21-4)8-6-14/h5-8,13H,1,9-11H2,2-4H3,(H,19,20)
• InChIKey: BDPFUXZERTWMOF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249435
• PubChem CID: 2930520

理论计算性质

• Acid pKa: 14.197447
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6279655
• LogD (pH = 7.4): 3.6279655
• Log P: 3.6279655
• 摩尔折射率: 84.5826 cm^3
• 极化性: 32.60265 Å^3
• 极化表面积: 38.33 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