N-(5-chloropyridin-2-yl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193510
• 分子式: C16H19ClN2O
• 平均质量: 290.78786
• 单一同位素质量: 290.11859092
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)Nc1ncc(Cl)cc1
• Canonical SMILES: Clc1ccc(nc1)NC(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C16H19ClN2O/c1-10-15(2,3)11-6-7-16(10,8-11)14(20)19-13-5-4-12(17)9-18-13/h4-5,9,11H,1,6-8H2,2-3H3,(H,18,19,20)
• InChIKey: PZHJHTSFTIEPIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloropyridin-2-yl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: N-(5-chloropyridin-2-yl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164249420
• PubChem CID: 3817673

理论计算性质

• Acid pKa: 11.918727
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7663002
• LogD (pH = 7.4): 3.7664518
• Log P: 3.7664666
• 摩尔折射率: 81.0808 cm^3
• 极化性: 31.06746 Å^3
• 极化表面积: 41.99 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