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

• ChemBase编号: 190551
• 分子式: C23H29NO7
• 平均质量: 431.47886
• 单一同位素质量: 431.19440227
• SMILES: c12C(CC(c3cc(c(c(c3)OC)OC)OC)O)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)O
• InChI: InChI=1S/C23H29NO7/c1-24-7-6-13-8-19-22(31-12-30-19)23(29-5)20(13)15(24)11-16(25)14-9-17(26-2)21(28-4)18(10-14)27-3/h8-10,15-16,25H,6-7,11-12H2,1-5H3
• InChIKey: RCDNTQATRIHUQX-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-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)ethanol

登记号

• PubChem SID: 164246461
• PubChem CID: 3748813

理论计算性质

• Acid pKa: 14.321497
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.2584885
• LogD (pH = 7.4): 1.8560047
• Log P: 2.1609445
• 摩尔折射率: 114.6407 cm^3
• 极化性: 44.876648 Å^3
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

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