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

• ChemBase编号: 190992
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)NC(=O)C=C
• Canonical SMILES: C=CC(=O)NC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C15H18N2O4/c1-4-11(18)16-15-12-9(5-6-17(15)2)7-10-13(14(12)19-3)21-8-20-10/h4,7,15H,1,5-6,8H2,2-3H3,(H,16,18)
• InChIKey: MWKSRXOYKOAOPZ-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-5-yl}prop-2-enamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-enamide

登记号

• PubChem SID: 164246902
• PubChem CID: 3834477

理论计算性质

• Acid pKa: 12.473329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3424503
• LogD (pH = 7.4): 1.5212927
• Log P: 1.5241271
• 摩尔折射率: 76.9193 cm^3
• 极化性: 29.909891 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: Derivatives & analogs of Natural Compounds