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

• ChemBase编号: 192925
• 分子式: C17H20INO2
• 平均质量: 397.25067
• 单一同位素质量: 397.05387689
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)Nc1ccc(I)cc1
• Canonical SMILES: Ic1ccc(cc1)NC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C17H20INO2/c1-15(2)16(3)8-9-17(15,10-13(16)20)14(21)19-12-6-4-11(18)5-7-12/h4-7H,8-10H2,1-3H3,(H,19,21)
• InChIKey: WFNHRHRZROAYQH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248835
• PubChem CID: 2927709

理论计算性质

• Acid pKa: 13.780848
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.407972
• LogD (pH = 7.4): 4.4079714
• Log P: 4.407972
• 摩尔折射率: 92.3241 cm^3
• 极化性: 35.48019 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