methyl 4-{2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-3,9-dioxo-1H,2H,3H,9H-chromeno[2,3-c]pyrrol-1-yl}benzoate

• ChemBase编号: 199093
• 分子式: C30H27NO6
• 平均质量: 497.53848
• 单一同位素质量: 497.18383759
• SMILES: c12c(C(=O)N(C2c2ccc(C(=O)OC)cc2)CCc2ccc(cc2)OC)oc2c(c1=O)cc(c(c2)C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(c2ccc(cc2)C(=O)OC)c2c(C1=O)oc1c(c2=O)cc(c(c1)C)C
• InChI: InChI=1S/C30H27NO6/c1-17-15-23-24(16-18(17)2)37-28-25(27(23)32)26(20-7-9-21(10-8-20)30(34)36-4)31(29(28)33)14-13-19-5-11-22(35-3)12-6-19/h5-12,15-16,26H,13-14H2,1-4H3
• InChIKey: SFCLSCIHOGNHML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-3,9-dioxo-1H,2H,3H,9H-chromeno[2,3-c]pyrrol-1-yl}benzoate
• IUPAC传统名: methyl 4-{2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl}benzoate

登记号

• PubChem SID: 164255003
• PubChem CID: 3796536

理论计算性质

• Acid pKa: 12.039581
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.2408957
• LogD (pH = 7.4): 5.240886
• Log P: 5.2408957
• 摩尔折射率: 140.3008 cm^3
• 极化性: 53.10591 Å^3
• 极化表面积: 82.14 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