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

• ChemBase编号: 193247
• 分子式: C17H20ClNO
• 平均质量: 289.7998
• 单一同位素质量: 289.12334195
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NC(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C17H20ClNO/c1-11-16(2,3)12-7-8-17(11,10-12)15(20)19-14-6-4-5-13(18)9-14/h4-6,9,12H,1,7-8,10H2,2-3H3,(H,19,20)
• InChIKey: LXVYAEXVRPBIPG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249157
• PubChem CID: 2927437

理论计算性质

• Acid pKa: 13.377868
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.3896813
• LogD (pH = 7.4): 4.389681
• Log P: 4.3896813
• 摩尔折射率: 82.9242 cm^3
• 极化性: 31.944584 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: Rare Derivatives of Natural Compounds