1-[5-(2,5-dichlorophenyl)furan-2-yl]-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: 195102
• 分子式: C24H21Cl2NO5
• 平均质量: 474.33324
• 单一同位素质量: 473.07967814
• SMILES: c12C(CC(=O)c3oc(c4c(ccc(c4)Cl)Cl)cc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc(o2)c2cc(Cl)ccc2Cl)C)cc2c1OCO2
• InChI: InChI=1S/C24H21Cl2NO5/c1-27-8-7-13-9-21-23(31-12-30-21)24(29-2)22(13)17(27)11-18(28)20-6-5-19(32-20)15-10-14(25)3-4-16(15)26/h3-6,9-10,17H,7-8,11-12H2,1-2H3
• InChIKey: LZNUOMVEWAHTDR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251012
• PubChem CID: 4269524

理论计算性质

• Acid pKa: 13.718028
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.698945
• LogD (pH = 7.4): 4.727272
• Log P: 4.784658
• 摩尔折射率: 121.4259 cm^3
• 极化性: 48.318558 Å^3
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 5
• 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