3-(3,3-dichloroprop-2-en-1-yl)-6-methoxy-4-methylquinolin-2-ol

• ChemBase编号: 195183
• 分子式: C14H13Cl2NO2
• 平均质量: 298.16452
• 单一同位素质量: 297.03233402
• SMILES: n1c(c(c(c2c1ccc(c2)OC)C)CC=C(Cl)Cl)O
• Canonical SMILES: COc1ccc2c(c1)c(C)c(c(n2)O)CC=C(Cl)Cl
• InChI: InChI=1S/C14H13Cl2NO2/c1-8-10(4-6-13(15)16)14(18)17-12-5-3-9(19-2)7-11(8)12/h3,5-7H,4H2,1-2H3,(H,17,18)
• InChIKey: GFRBHHCXRNIBDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,3-dichloroprop-2-en-1-yl)-6-methoxy-4-methylquinolin-2-ol
• IUPAC传统名: 3-(3,3-dichloroprop-2-en-1-yl)-6-methoxy-4-methylquinolin-2-ol

登记号

• PubChem SID: 164251093
• PubChem CID: 907104

理论计算性质

• Acid pKa: 11.585814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6298766
• LogD (pH = 7.4): 4.630407
• Log P: 4.630442
• 摩尔折射率: 88.465 cm^3
• 极化性: 30.780254 Å^3
• 极化表面积: 42.35 Å^2
• 可自由旋转的化学键: 3
• 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