N-(2-bromophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193487
• 分子式: C17H20BrNO2
• 平均质量: 350.2502
• 单一同位素质量: 349.06774089
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)Nc1c(Br)cccc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)Nc1ccccc1Br
• InChI: InChI=1S/C17H20BrNO2/c1-15(2)16(3)8-9-17(15,10-13(16)20)14(21)19-12-7-5-4-6-11(12)18/h4-7H,8-10H2,1-3H3,(H,19,21)
• InChIKey: TZJLSLPWZMTWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-bromophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: N-(2-bromophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164249397
• PubChem CID: 2921850

理论计算性质

• Acid pKa: 12.680144
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.24778
• LogD (pH = 7.4): 4.2477775
• Log P: 4.24778
• 摩尔折射率: 86.5844 cm^3
• 极化性: 33.161663 Å^3
• 极化表面积: 46.17 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