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

• ChemBase编号: 222535
• 分子式: C19H18ClFN2O4
• 平均质量: 392.8086232
• 单一同位素质量: 392.09391297
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1cc(c(cc1)F)Cl
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H18ClFN2O4/c1-23-6-5-11-12(8-23)16(25-2)18-17(26-9-27-18)15(11)22-19(24)10-3-4-14(21)13(20)7-10/h3-4,7H,5-6,8-9H2,1-2H3,(H,22,24)
• InChIKey: DGRQKUUYGBJYRQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278445
• PubChem CID: 39378201

理论计算性质

• Acid pKa: 10.42161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0268936
• LogD (pH = 7.4): 3.1779275
• Log P: 3.2587247
• 摩尔折射率: 100.6951 cm^3
• 极化性: 37.667427 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