2-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethyl-1-phenyl-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione

• ChemBase编号: 199769
• 分子式: C29H27NO5
• 平均质量: 469.52838
• 单一同位素质量: 469.18892297
• SMILES: c12c(C(=O)N(C2c2ccccc2)CCc2cc(c(cc2)OC)OC)oc2c(c1=O)cc(c(c2)C)C
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(c2ccccc2)c2c(C1=O)oc1c(c2=O)cc(c(c1)C)C
• InChI: InChI=1S/C29H27NO5/c1-17-14-21-23(15-18(17)2)35-28-25(27(21)31)26(20-8-6-5-7-9-20)30(29(28)32)13-12-19-10-11-22(33-3)24(16-19)34-4/h5-11,14-16,26H,12-13H2,1-4H3
• InChIKey: UUIQCLIBCRNZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethyl-1-phenyl-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
• IUPAC传统名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

登记号

• PubChem SID: 164255679
• PubChem CID: 4305376

理论计算性质

• Acid pKa: 12.442594
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0797477
• LogD (pH = 7.4): 5.079744
• Log P: 5.0797477
• 摩尔折射率: 134.7387 cm^3
• 极化性: 51.20188 Å^3
• 极化表面积: 65.07 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