3-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-7-methoxy-4,8-dimethyl-2H-chromen-2-one

• ChemBase编号: 220102
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C26H29NO6/c1-15-19-6-8-21(30-3)16(2)25(19)33-26(29)20(15)7-9-24(28)27-11-10-17-12-22(31-4)23(32-5)13-18(17)14-27/h6,8,12-13H,7,9-11,14H2,1-5H3
• InChIKey: MUTMARAVIKHFAQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276012
• PubChem CID: 17571954

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4923785
• LogD (pH = 7.4): 3.492379
• Log P: 3.492379
• 摩尔折射率: 125.0237 cm^3
• 极化性: 47.988777 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