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

• ChemBase编号: 202028
• 分子式: C29H27NO6
• 平均质量: 485.52778
• 单一同位素质量: 485.18383759
• SMILES: c12c(C(=O)N(C1c1cc(c(cc1)OC)OC)CCc1ccc(cc1)OC)oc1c(c2=O)cc(cc1)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)c2c(C1c1ccc(c(c1)OC)OC)c(=O)c1c(o2)ccc(c1)C
• InChI: InChI=1S/C29H27NO6/c1-17-5-11-22-21(15-17)27(31)25-26(19-8-12-23(34-3)24(16-19)35-4)30(29(32)28(25)36-22)14-13-18-6-9-20(33-2)10-7-18/h5-12,15-16,26H,13-14H2,1-4H3
• InChIKey: VBONPTUYZYONTG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257938
• PubChem CID: 3841032

理论计算性质

• Acid pKa: 12.215623
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.4086547
• LogD (pH = 7.4): 4.4086485
• Log P: 4.408655
• 摩尔折射率: 136.1607 cm^3
• 极化性: 51.958763 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 7
• 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