7-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]-2H-chromen-2-one

• ChemBase编号: 190550
• 分子式: C24H21NO6
• 平均质量: 419.42664
• 单一同位素质量: 419.1368874
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1cc2oc(=O)ccc2cc1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccc3c(c2)oc(=O)cc3)C)cc2c1OCO2
• InChI: InChI=1S/C24H21NO6/c1-25-10-9-16-12-20-23(30-14-29-20)24(27-2)22(16)18(25)4-3-11-28-17-7-5-15-6-8-21(26)31-19(15)13-17/h5-8,12-13,18H,9-11,14H2,1-2H3
• InChIKey: HARQAATWAXWOOX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246460
• PubChem CID: 3326756

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5941079
• LogD (pH = 7.4): 3.3786788
• Log P: 3.4078677
• 摩尔折射率: 114.4168 cm^3
• 极化性: 43.47881 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 5
• 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