5-[(4-bromophenyl)methoxy]-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H-pyran-4-one

• ChemBase编号: 224256
• 分子式: C24H24BrNO5
• 平均质量: 486.35506
• 单一同位素质量: 485.08378487
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCc1ccc(Br)cc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCc1ccc(cc1)Br
• InChI: InChI=1S/C24H24BrNO5/c1-28-22-9-17-7-8-26(12-18(17)10-23(22)29-2)13-20-11-21(27)24(15-30-20)31-14-16-3-5-19(25)6-4-16/h3-6,9-11,15H,7-8,12-14H2,1-2H3
• InChIKey: BAAHGCGRUNXTFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-bromophenyl)methoxy]-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H-pyran-4-one
• IUPAC传统名: 5-[(4-bromophenyl)methoxy]-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyran-4-one

登记号

• PubChem SID: 164280166
• PubChem CID: 51052241

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8235624
• LogD (pH = 7.4): 4.2538524
• Log P: 4.2633367
• 摩尔折射率: 124.8277 cm^3
• 极化性: 47.082188 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7
• 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