4-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}benzene-1,3-diol

• ChemBase编号: 187913
• 分子式: C18H19NO5
• 平均质量: 329.34716
• 单一同位素质量: 329.12632271
• SMILES: c12C(c3c(cc(cc3)O)O)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2c2ccc(cc2O)O)C)cc2c1OCO2
• InChI: InChI=1S/C18H19NO5/c1-19-6-5-10-7-14-17(24-9-23-14)18(22-2)15(10)16(19)12-4-3-11(20)8-13(12)21/h3-4,7-8,16,20-21H,5-6,9H2,1-2H3
• InChIKey: ZINQKEBNSHWKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}benzene-1,3-diol
• IUPAC传统名: 4-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}benzene-1,3-diol

登记号

• PubChem SID: 164243823
• PubChem CID: 3722277

理论计算性质

• Acid pKa: 8.691841
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6488761
• LogD (pH = 7.4): 2.2279232
• Log P: 2.3757474
• 摩尔折射率: 88.385 cm^3
• 极化性: 34.20984 Å^3
• 极化表面积: 71.39 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