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

• ChemBase编号: 222469
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1nc2c(cc1)cccc2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H21N3O4/c1-25-10-9-14-15(11-25)19(27-2)21-20(28-12-29-21)18(14)24-22(26)17-8-7-13-5-3-4-6-16(13)23-17/h3-8H,9-12H2,1-2H3,(H,24,26)
• InChIKey: KXDFJHBQINTDLO-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}quinoline-2-carboxamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}quinoline-2-carboxamide

登记号

• PubChem SID: 164278379
• PubChem CID: 39378126

理论计算性质

• Acid pKa: 9.644771
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8257618
• LogD (pH = 7.4): 2.972653
• Log P: 3.055483
• 摩尔折射率: 109.2232 cm^3
• 极化性: 42.62217 Å^3
• 极化表面积: 72.92 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