1-(2-hydroxyphenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one

• ChemBase编号: 189729
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: c12C(CC(=O)c3c(O)cccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccccc2O)C)cc2c1OCO2
• InChI: InChI=1S/C20H21NO5/c1-21-8-7-12-9-17-19(26-11-25-17)20(24-2)18(12)14(21)10-16(23)13-5-3-4-6-15(13)22/h3-6,9,14,22H,7-8,10-11H2,1-2H3
• InChIKey: LFGVYWZBDHRPDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyphenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one
• IUPAC传统名: 1-(2-hydroxyphenyl)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanone

登记号

• PubChem SID: 164245639
• PubChem CID: 3779261

理论计算性质

• Acid pKa: 10.12751
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1308987
• LogD (pH = 7.4): 3.225775
• Log P: 3.29553
• 摩尔折射率: 96.3926 cm^3
• 极化性: 37.341167 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4
• 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