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

• ChemBase编号: 222005
• 分子式: C20H20F2N2O4
• 平均质量: 390.3806064
• 单一同位素质量: 390.13911357
• SMILES: c12c(c(c3c(c1OC)OCO3)NC(=O)Cc1cc(cc(c1)F)F)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H20F2N2O4/c1-24-4-3-14-15(9-24)18(26-2)20-19(27-10-28-20)17(14)23-16(25)7-11-5-12(21)8-13(22)6-11/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,23,25)
• InChIKey: GGKFYBJEKAJAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}acetamide
• IUPAC传统名: 2-(3,5-difluorophenyl)-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}acetamide

登记号

• PubChem SID: 164277915
• PubChem CID: 39377529

理论计算性质

• Acid pKa: 12.271798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5433059
• LogD (pH = 7.4): 2.696795
• Log P: 2.7775474
• 摩尔折射率: 100.1581 cm^3
• 极化性: 37.310307 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4
• 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