1-[5-(3,4-dichlorophenyl)furan-2-yl]-6,7-dimethoxy-3,4-dihydroisoquinoline

• ChemBase编号: 198900
• 分子式: C21H17Cl2NO3
• 平均质量: 402.27058
• 单一同位素质量: 401.05854877
• SMILES: c1(C2=NCCc3c2cc(c(c3)OC)OC)oc(cc1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: COc1cc2CCN=C(c2cc1OC)c1ccc(o1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C21H17Cl2NO3/c1-25-19-10-12-7-8-24-21(14(12)11-20(19)26-2)18-6-5-17(27-18)13-3-4-15(22)16(23)9-13/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: MRWNESHUWGQEMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3,4-dichlorophenyl)furan-2-yl]-6,7-dimethoxy-3,4-dihydroisoquinoline
• IUPAC传统名: 1-[5-(3,4-dichlorophenyl)furan-2-yl]-6,7-dimethoxy-3,4-dihydroisoquinoline

登记号

• PubChem SID: 164254810
• PubChem CID: 1527239

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2215357
• LogD (pH = 7.4): 5.2289495
• Log P: 5.229045
• 摩尔折射率: 106.8375 cm^3
• 极化性: 41.962395 Å^3
• 极化表面积: 43.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds