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

• ChemBase编号: 201232
• 分子式: C29H27NO5
• 平均质量: 469.52838
• 单一同位素质量: 469.18892297
• SMILES: c12c(C(=O)N(C1c1cc(OC)ccc1)CCc1ccc(cc1)OC)oc1c(c2=O)cc(c(c1)C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(c2cccc(c2)OC)c2c(C1=O)oc1c(c2=O)cc(c(c1)C)C
• InChI: InChI=1S/C29H27NO5/c1-17-14-23-24(15-18(17)2)35-28-25(27(23)31)26(20-6-5-7-22(16-20)34-4)30(29(28)32)13-12-19-8-10-21(33-3)11-9-19/h5-11,14-16,26H,12-13H2,1-4H3
• InChIKey: KLDNDEFVVBFVJH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257142
• PubChem CID: 3803516

理论计算性质

• Acid pKa: 12.2595415
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0797477
• LogD (pH = 7.4): 5.079742
• Log P: 5.0797477
• 摩尔折射率: 134.7387 cm^3
• 极化性: 51.199963 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