ethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate

• ChemBase编号: 211424
• 分子式: C32H29NO7
• 平均质量: 539.57516
• 单一同位素质量: 539.19440227
• SMILES: n12c(c(c(c1C(=O)C(=O)OCC)c1ccccc1)c1cc(c(cc1)OC)OC)c1c(cc2)cc(c(c1)OC)OC
• Canonical SMILES: CCOC(=O)C(=O)c1n2ccc3c(c2c(c1c1ccccc1)c1ccc(c(c1)OC)OC)cc(c(c3)OC)OC
• InChI: InChI=1S/C32H29NO7/c1-6-40-32(35)31(34)30-27(19-10-8-7-9-11-19)28(21-12-13-23(36-2)24(17-21)37-3)29-22-18-26(39-5)25(38-4)16-20(22)14-15-33(29)30/h7-18H,6H2,1-5H3
• InChIKey: AUQKJYIUCHUFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate
• IUPAC传统名: ethyl 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxoacetate

登记号

• PubChem SID: 164267334
• PubChem CID: 4838316

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.4362803
• LogD (pH = 7.4): 5.4362803
• Log P: 5.4362803
• 摩尔折射率: 152.309 cm^3
• 极化性: 62.56985 Å^3
• 极化表面积: 84.7 Å^2
• 可自由旋转的化学键: 10
• 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