3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase编号: 219732
• 分子式: C28H31NO6
• 平均质量: 477.54884
• 单一同位素质量: 477.21513772
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C
• InChI: InChI=1S/C28H31NO6/c1-16(2)15-34-23-8-7-21-17(3)22(28(31)35-27(21)18(23)4)13-26(30)29-10-9-19-11-24(32-5)25(33-6)12-20(19)14-29/h7-8,11-12H,1,9-10,13-15H2,2-6H3
• InChIKey: FDQLSBDPOWCXAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC传统名: 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]chromen-2-one

登记号

• PubChem SID: 164275642
• PubChem CID: 16409624

理论计算性质

• Acid pKa: 14.706047
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0224214
• LogD (pH = 7.4): 4.0224214
• Log P: 4.0224214
• 摩尔折射率: 133.8674 cm^3
• 极化性: 51.422585 Å^3
• 极化表面积: 74.3 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