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

• ChemBase编号: 189526
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(O)C
• Canonical SMILES: COc1c2c(CCN(C2CC(O)C)C)cc2c1OCO2
• InChI: InChI=1S/C15H21NO4/c1-9(17)6-11-13-10(4-5-16(11)2)7-12-14(15(13)18-3)20-8-19-12/h7,9,11,17H,4-6,8H2,1-3H3
• InChIKey: QLEBYGRJDONRLS-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}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}propan-2-ol

登记号

• PubChem SID: 164245436
• PubChem CID: 3748646

理论计算性质

• Acid pKa: 15.601614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7504219
• LogD (pH = 7.4): 0.89733166
• Log P: 1.2662932
• 摩尔折射率: 75.3871 cm^3
• 极化性: 29.551466 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

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