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

• ChemBase编号: 189192
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c12C(CC(c3ccc(cc3)OC)O)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(c2ccc(cc2)OC)O)C)cc2c1OCO2
• InChI: InChI=1S/C21H25NO5/c1-22-9-8-14-10-18-20(27-12-26-18)21(25-3)19(14)16(22)11-17(23)13-4-6-15(24-2)7-5-13/h4-7,10,16-17,23H,8-9,11-12H2,1-3H3
• InChIKey: FHYGZGPMJTXXKZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245102
• PubChem CID: 3795239

理论计算性质

• Acid pKa: 14.428054
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41194767
• LogD (pH = 7.4): 2.0781565
• Log P: 2.4762871
• 摩尔折射率: 101.7143 cm^3
• 极化性: 39.807587 Å^3
• 极化表面积: 60.39 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

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds