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

• ChemBase编号: 189376
• 分子式: C22H28ClNO5
• 平均质量: 421.91442
• 单一同位素质量: 421.16560068
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(Cc1ccc(cc1)OC)O.Cl
• Canonical SMILES: COc1c2c(CCN(C2CC(Cc2ccc(cc2)OC)O)C)cc2c1OCO2.Cl
• InChI: InChI=1S/C22H27NO5.ClH/c1-23-9-8-15-11-19-21(28-13-27-19)22(26-3)20(15)18(23)12-16(24)10-14-4-6-17(25-2)7-5-14;/h4-7,11,16,18,24H,8-10,12-13H2,1-3H3;1H
• InChIKey: PEAACPUKEWIGAD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245286
• PubChem CID: 24747901

理论计算性质

• Acid pKa: 15.109129
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.69146067
• LogD (pH = 7.4): 2.3610468
• Log P: 2.7649481
• 摩尔折射率: 106.4693 cm^3
• 极化性: 41.574142 Å^3
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds