N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzamide

• ChemBase编号: 222228
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1ccccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccccc1
• InChI: InChI=1S/C19H20N2O4/c1-21-9-8-13-14(10-21)16(23-2)18-17(24-11-25-18)15(13)20-19(22)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,20,22)
• InChIKey: NKKIAJKOQULBEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzamide

登记号

• PubChem SID: 164278138
• PubChem CID: 39377822

理论计算性质

• Acid pKa: 10.492533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.28014
• LogD (pH = 7.4): 2.4312527
• Log P: 2.5119781
• 摩尔折射率: 95.6739 cm^3
• 极化性: 36.009415 Å^3
• 极化表面积: 60.03 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