2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-methyl-2-oxoacetamide

• ChemBase编号: 212618
• 分子式: C31H28N2O6
• 平均质量: 524.56382
• 单一同位素质量: 524.19473663
• SMILES: n12c(c(c(c1C(=O)C(=O)NC)c1ccccc1)c1cc(c(cc1)OC)OC)c1c(cc2)cc(c(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1c(c2ccccc2)c(n2c1c1cc(OC)c(cc1cc2)OC)C(=O)C(=O)NC
• InChI: InChI=1S/C31H28N2O6/c1-32-31(35)30(34)29-26(18-9-7-6-8-10-18)27(20-11-12-22(36-2)23(16-20)37-3)28-21-17-25(39-5)24(38-4)15-19(21)13-14-33(28)29/h6-17H,1-5H3,(H,32,35)
• InChIKey: OXPMTBAACLCRGR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268528
• PubChem CID: 4965404

理论计算性质

• Acid pKa: 13.361965
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1169786
• LogD (pH = 7.4): 4.116978
• Log P: 4.1169786
• 摩尔折射率: 149.5102 cm^3
• 极化性: 61.182766 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8
• 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