2-[(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]benzamide

• ChemBase编号: 187661
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1c(C(=O)N)cccc1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccccc2C(=O)N)C)cc2c1OCO2
• InChI: InChI=1S/C22H22N2O5/c1-24-10-9-14-12-18-20(29-13-28-18)21(26-2)19(14)16(24)7-5-11-27-17-8-4-3-6-15(17)22(23)25/h3-4,6,8,12,16H,9-11,13H2,1-2H3,(H2,23,25)
• InChIKey: DZNYTADGACUPSA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243571
• PubChem CID: 3706756

理论计算性质

• Acid pKa: 13.649157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6530508
• LogD (pH = 7.4): 2.4205947
• Log P: 2.4483943
• 摩尔折射率: 108.0046 cm^3
• 极化性: 40.9455 Å^3
• 极化表面积: 83.25 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

• 分类: Rare Derivatives of Natural Compounds