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

• ChemBase编号: 214736
• 分子式: C33H31NO8
• 平均质量: 569.60114
• 单一同位素质量: 569.20496696
• SMILES: n12c(c(c(c1C(=O)C(=O)OCCOC)c1ccccc1)c1cc(c(cc1)OC)OC)c1c(cc2)cc(c(c1)OC)OC
• Canonical SMILES: COCCOC(=O)C(=O)c1n2ccc3c(c2c(c1c1ccccc1)c1ccc(c(c1)OC)OC)cc(c(c3)OC)OC
• InChI: InChI=1S/C33H31NO8/c1-37-15-16-42-33(36)32(35)31-28(20-9-7-6-8-10-20)29(22-11-12-24(38-2)25(18-22)39-3)30-23-19-27(41-5)26(40-4)17-21(23)13-14-34(30)31/h6-14,17-19H,15-16H2,1-5H3
• InChIKey: FBIQGWLLBSBJQK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270646
• PubChem CID: 4968138

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.032497
• LogD (pH = 7.4): 5.032497
• Log P: 5.032497
• 摩尔折射率: 158.6039 cm^3
• 极化性: 65.0793 Å^3
• 极化表面积: 93.93 Å^2
• 可自由旋转的化学键: 12
• 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