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

• ChemBase编号: 191731
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(Cc1cc(OC)ccc1)O
• Canonical SMILES: COc1c2c(CCN(C2CC(Cc2cccc(c2)OC)O)C)cc2c1OCO2
• InChI: InChI=1S/C22H27NO5/c1-23-8-7-15-11-19-21(28-13-27-19)22(26-3)20(15)18(23)12-16(24)9-14-5-4-6-17(10-14)25-2/h4-6,10-11,16,18,24H,7-9,12-13H2,1-3H3
• InChIKey: JKROYVBMPNATCP-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-(3-methoxyphenyl)propan-2-ol
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-(3-methoxyphenyl)propan-2-ol

登记号

• PubChem SID: 164247641
• PubChem CID: 3779264

理论计算性质

• Acid pKa: 15.073478
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7114145
• LogD (pH = 7.4): 2.3735645
• Log P: 2.7649481
• 摩尔折射率: 106.4693 cm^3
• 极化性: 41.574753 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

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