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

• ChemBase编号: 198763
• 分子式: C31H31NO5
• 平均质量: 497.58154
• 单一同位素质量: 497.2202231
• SMILES: c12c(C(=O)N(C2c2ccc(cc2)C(C)C)CCc2cc(c(cc2)OC)OC)oc2c(c1=O)cc(cc2)C
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)c2c(C1c1ccc(cc1)C(C)C)c(=O)c1c(o2)ccc(c1)C
• InChI: InChI=1S/C31H31NO5/c1-18(2)21-8-10-22(11-9-21)28-27-29(33)23-16-19(3)6-12-24(23)37-30(27)31(34)32(28)15-14-20-7-13-25(35-4)26(17-20)36-5/h6-13,16-18,28H,14-15H2,1-5H3
• InChIKey: ZSAPQPDRXWWFDL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254673
• PubChem CID: 3428912

理论计算性质

• Acid pKa: 12.487423
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.8113356
• LogD (pH = 7.4): 5.8113317
• Log P: 5.8113356
• 摩尔折射率: 143.8883 cm^3
• 极化性: 54.88379 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7
• 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