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

• ChemBase编号: 215002
• 分子式: C33H32N2O7
• 平均质量: 568.61638
• 单一同位素质量: 568.22095137
• SMILES: n12c(c(c(c1C(=O)C(=O)NCCOC)c1ccccc1)c1cc(c(cc1)OC)OC)c1c(cc2)cc(c(c1)OC)OC
• Canonical SMILES: COCCNC(=O)C(=O)c1n2ccc3c(c2c(c1c1ccccc1)c1ccc(c(c1)OC)OC)cc(c(c3)OC)OC
• InChI: InChI=1S/C33H32N2O7/c1-38-16-14-34-33(37)32(36)31-28(20-9-7-6-8-10-20)29(22-11-12-24(39-2)25(18-22)40-3)30-23-19-27(42-5)26(41-4)17-21(23)13-15-35(30)31/h6-13,15,17-19H,14,16H2,1-5H3,(H,34,37)
• InChIKey: UUOUBKNJYPMQAK-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-(2-methoxyethyl)-2-oxoacetamide
• IUPAC传统名: 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide

登记号

• PubChem SID: 164270912
• PubChem CID: 16405656

理论计算性质

• Acid pKa: 12.245736
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.070003
• LogD (pH = 7.4): 4.0699973
• Log P: 4.070003
• 摩尔折射率: 160.5537 cm^3
• 极化性: 65.53495 Å^3
• 极化表面积: 96.73 Å^2
• 可自由旋转的化学键: 11
• 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