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

• ChemBase编号: 222681
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: c12c(c(c3c(c1OC)OCO3)NC(=O)CC)CCN(C2)C
• Canonical SMILES: CCC(=O)Nc1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C15H20N2O4/c1-4-11(18)16-12-9-5-6-17(2)7-10(9)13(19-3)15-14(12)20-8-21-15/h4-8H2,1-3H3,(H,16,18)
• InChIKey: KKMYSNCTGRPANU-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}propanamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}propanamide

登记号

• PubChem SID: 164278591
• PubChem CID: 39378380

理论计算性质

• Acid pKa: 12.428971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.123707324
• LogD (pH = 7.4): 1.2775182
• Log P: 1.3583395
• 摩尔折射率: 79.6303 cm^3
• 极化性: 30.147812 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