7-[2-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-3-phenyl-4H-chromen-4-one

• ChemBase编号: 219794
• 分子式: C29H27NO6
• 平均质量: 485.52778
• 单一同位素质量: 485.18383759
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N1C(c3c(cc(c(c3)OC)OC)CC1)C)cc2)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)COc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-18-23-15-27(34-3)26(33-2)13-20(23)11-12-30(18)28(31)17-35-21-9-10-22-25(14-21)36-16-24(29(22)32)19-7-5-4-6-8-19/h4-10,13-16,18H,11-12,17H2,1-3H3
• InChIKey: FIFKPVFLWVICMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-3-phenyl-4H-chromen-4-one
• IUPAC传统名: 7-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3-phenylchromen-4-one

登记号

• PubChem SID: 164275704
• PubChem CID: 17571681

理论计算性质

• Acid pKa: 16.51138
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.163884
• LogD (pH = 7.4): 4.163884
• Log P: 4.163884
• 摩尔折射率: 135.171 cm^3
• 极化性: 52.098835 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 6
• 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