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

• ChemBase编号: 201671
• 分子式: C31H31NO4
• 平均质量: 481.58214
• 单一同位素质量: 481.22530848
• SMILES: c12c(C(=O)N(C2c2ccc(cc2)C(C)C)CCc2ccc(cc2)OC)oc2c(c1=O)cc(c(c2)C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(c2ccc(cc2)C(C)C)c2c(C1=O)oc1c(c2=O)cc(c(c1)C)C
• InChI: InChI=1S/C31H31NO4/c1-18(2)22-8-10-23(11-9-22)28-27-29(33)25-16-19(3)20(4)17-26(25)36-30(27)31(34)32(28)15-14-21-6-12-24(35-5)13-7-21/h6-13,16-18,28H,14-15H2,1-5H3
• InChIKey: OHULPGHBQKIWGK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257581
• PubChem CID: 3751134

理论计算性质

• Acid pKa: 12.499751
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.482428
• LogD (pH = 7.4): 6.4824247
• Log P: 6.482428
• 摩尔折射率: 142.4663 cm^3
• 极化性: 54.135822 Å^3
• 极化表面积: 55.84 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