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

• ChemBase编号: 222075
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)C1CC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)C1CC1
• InChI: InChI=1S/C16H20N2O4/c1-18-6-5-10-11(7-18)13(20-2)15-14(21-8-22-15)12(10)17-16(19)9-3-4-9/h9H,3-8H2,1-2H3,(H,17,19)
• InChIKey: UVPQVUFWCSSPDY-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}cyclopropanecarboxamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}cyclopropanecarboxamide

登记号

• PubChem SID: 164277985
• PubChem CID: 39377627

理论计算性质

• Acid pKa: 12.31168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2032648
• LogD (pH = 7.4): 1.3568312
• Log P: 1.4375999
• 摩尔折射率: 82.4026 cm^3
• 极化性: 31.263685 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