7-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-8-methyl-4-phenyl-2H-chromen-2-one

• ChemBase编号: 220298
• 分子式: C29H27NO6
• 平均质量: 485.52778
• 单一同位素质量: 485.18383759
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-18-24(10-9-22-23(15-28(32)36-29(18)22)19-7-5-4-6-8-19)35-17-27(31)30-12-11-20-13-25(33-2)26(34-3)14-21(20)16-30/h4-10,13-15H,11-12,16-17H2,1-3H3
• InChIKey: DBPQVRCHOIWWME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-8-methyl-4-phenyl-2H-chromen-2-one
• IUPAC传统名: 7-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one

登记号

• PubChem SID: 164276208
• PubChem CID: 17572120

理论计算性质

• Acid pKa: 16.539446
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1397204
• LogD (pH = 7.4): 4.1397204
• Log P: 4.1397204
• 摩尔折射率: 145.1545 cm^3
• 极化性: 52.039597 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