2-(4-methylphenyl)-2-oxoethyl 4-{4-methyl-1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]quinolin-2-yl}benzoate

• ChemBase编号: 189000
• 分子式: C28H20N2O5
• 平均质量: 464.4688
• 单一同位素质量: 464.13722175
• SMILES: N1(C(=O)c2c(C1=O)c1c(nc2C)cccc1)c1ccc(C(=O)OCC(=O)c2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)COC(=O)c1ccc(cc1)N1C(=O)c2c(C1=O)c(C)nc1c2cccc1
• InChI: InChI=1S/C28H20N2O5/c1-16-7-9-18(10-8-16)23(31)15-35-28(34)19-11-13-20(14-12-19)30-26(32)24-17(2)29-22-6-4-3-5-21(22)25(24)27(30)33/h3-14H,15H2,1-2H3
• InChIKey: CVRVORKXNQVFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-2-oxoethyl 4-{4-methyl-1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]quinolin-2-yl}benzoate
• IUPAC传统名: 2-(4-methylphenyl)-2-oxoethyl 4-{4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl}benzoate

登记号

• PubChem SID: 164244910
• PubChem CID: 1560828

理论计算性质

• Acid pKa: 13.859291
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.613185
• LogD (pH = 7.4): 4.6132026
• Log P: 4.613203
• 摩尔折射率: 129.4701 cm^3
• 极化性: 50.148243 Å^3
• 极化表面积: 93.64 Å^2
• 可自由旋转的化学键: 6
• 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