(1Z)-3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(naphthalen-1-ylmethylidene)-1H-isochromene

• ChemBase编号: 191381
• 分子式: C30H26O4
• 平均质量: 450.52504
• 单一同位素质量: 450.18310931
• SMILES: C\1(=C/c2c3c(ccc2)cccc3)/OC(=Cc2c1cc(c(c2)OC)OC)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C1=Cc2c(/C(=C/c3cccc4c3cccc4)/O1)cc(c(c2)OC)OC
• InChI: InChI=1S/C30H26O4/c1-4-33-24-14-12-21(13-15-24)27-17-23-18-29(31-2)30(32-3)19-26(23)28(34-27)16-22-10-7-9-20-8-5-6-11-25(20)22/h5-19H,4H2,1-3H3/b28-16-
• InChIKey: FCGTUZHDHYJTRC-NTFVMDSBSA-N

名称和登记号

名称

• IUPAC标准名: (1Z)-3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(naphthalen-1-ylmethylidene)-1H-isochromene
• IUPAC传统名: (1Z)-3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(naphthalen-1-ylmethylidene)isochromene

登记号

• PubChem SID: 164247291
• PubChem CID: 1769756

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.12021
• LogD (pH = 7.4): 6.12021
• Log P: 6.12021
• 摩尔折射率: 137.8305 cm^3
• 极化性: 53.619984 Å^3
• 极化表面积: 36.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds