1-[5-(4-bromophenyl)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: 201254
• 分子式: C24H22BrNO5
• 平均质量: 484.33918
• 单一同位素质量: 483.06813481
• SMILES: c12C(CC(=O)c3oc(cc3)c3ccc(cc3)Br)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc(o2)c2ccc(cc2)Br)C)cc2c1OCO2
• InChI: InChI=1S/C24H22BrNO5/c1-26-10-9-15-11-21-23(30-13-29-21)24(28-2)22(15)17(26)12-18(27)20-8-7-19(31-20)14-3-5-16(25)6-4-14/h3-8,11,17H,9-10,12-13H2,1-2H3
• InChIKey: BOAOZWWUEFAFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-bromophenyl)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-(4-bromophenyl)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: 164257164
• PubChem CID: 3846065

理论计算性质

• Acid pKa: 13.780041
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2500343
• LogD (pH = 7.4): 4.2866273
• Log P: 4.345321
• 摩尔折射率: 119.4391 cm^3
• 极化性: 47.270447 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: Derivatives & analogs of Natural Compounds