1-(4-bromophenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one

• ChemBase编号: 187808
• 分子式: C20H20BrNO4
• 平均质量: 418.2811
• 单一同位素质量: 417.05757013
• SMILES: c12C(CC(=O)c3ccc(cc3)Br)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc(cc2)Br)C)cc2c1OCO2
• InChI: InChI=1S/C20H20BrNO4/c1-22-8-7-13-9-17-19(26-11-25-17)20(24-2)18(13)15(22)10-16(23)12-3-5-14(21)6-4-12/h3-6,9,15H,7-8,10-11H2,1-2H3
• InChIKey: IAULXNBRRKXZQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-bromophenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one
• IUPAC传统名: 1-(4-bromophenyl)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanone

登记号

• PubChem SID: 164243718
• PubChem CID: 5236439

理论计算性质

• Acid pKa: 15.350065
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4113908
• LogD (pH = 7.4): 3.6230893
• Log P: 3.717848
• 摩尔折射率: 102.0345 cm^3
• 极化性: 39.498913 Å^3
• 极化表面积: 48.0 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