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

• ChemBase编号: 187872
• 分子式: C15H17NO4
• 平均质量: 275.29978
• 单一同位素质量: 275.11575803
• SMILES: c12c(c3c(cc1CCN(C2C#CCO)C)OCO3)OC
• Canonical SMILES: OCC#CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C15H17NO4/c1-16-6-5-10-8-12-14(20-9-19-12)15(18-2)13(10)11(16)4-3-7-17/h8,11,17H,5-7,9H2,1-2H3
• InChIKey: PZNOSOQRSUCZBI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243782
• PubChem CID: 3775518

理论计算性质

• Acid pKa: 14.259649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6333293
• LogD (pH = 7.4): 1.2460724
• Log P: 1.2636024
• 摩尔折射率: 74.6663 cm^3
• 极化性: 28.460295 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

• 分类: Rare Derivatives of Natural Compounds