2-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)hexanamide

• ChemBase编号: 199069
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: C1(=NC(Cc2c1cccc2)(C)C)C(C(=O)N)CCCC
• Canonical SMILES: CCCCC(C1=NC(C)(C)Cc2c1cccc2)C(=O)N
• InChI: InChI=1S/C17H24N2O/c1-4-5-9-14(16(18)20)15-13-10-7-6-8-12(13)11-17(2,3)19-15/h6-8,10,14H,4-5,9,11H2,1-3H3,(H2,18,20)
• InChIKey: IIRJBJAPFZVAND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)hexanamide
• IUPAC传统名: 2-(3,3-dimethyl-4H-isoquinolin-1-yl)hexanamide

登记号

• PubChem SID: 164254979
• PubChem CID: 2850365

理论计算性质

• Acid pKa: 14.925596
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8672993
• LogD (pH = 7.4): 3.4502819
• Log P: 3.4662492
• 摩尔折射率: 82.325 cm^3
• 极化性: 31.709684 Å^3
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 5
• 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