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

• ChemBase编号: 222369
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)C(C)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)C(C)C
• InChI: InChI=1S/C16H22N2O4/c1-9(2)16(19)17-12-10-5-6-18(3)7-11(10)13(20-4)15-14(12)21-8-22-15/h9H,5-8H2,1-4H3,(H,17,19)
• InChIKey: UTJOLXGDSLGLSB-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}-2-methylpropanamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-methylpropanamide

登记号

• PubChem SID: 164278279
• PubChem CID: 39378017

理论计算性质

• Acid pKa: 12.328696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66695315
• LogD (pH = 7.4): 1.8205504
• Log P: 1.9013258
• 摩尔折射率: 84.2048 cm^3
• 极化性: 31.98211 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