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

• ChemBase编号: 214942
• 分子式: C34H34N2O7
• 平均质量: 582.64296
• 单一同位素质量: 582.23660144
• SMILES: n12c(c(c(c1C(=O)C(=O)NCCCOC)c1ccccc1)c1cc(c(cc1)OC)OC)c1c(cc2)cc(c(c1)OC)OC
• Canonical SMILES: COCCCNC(=O)C(=O)c1n2ccc3c(c2c(c1c1ccccc1)c1ccc(c(c1)OC)OC)cc(c(c3)OC)OC
• InChI: InChI=1S/C34H34N2O7/c1-39-17-9-15-35-34(38)33(37)32-29(21-10-7-6-8-11-21)30(23-12-13-25(40-2)26(19-23)41-3)31-24-20-28(43-5)27(42-4)18-22(24)14-16-36(31)32/h6-8,10-14,16,18-20H,9,15,17H2,1-5H3,(H,35,38)
• InChIKey: WNPPLAVPIHGLSI-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-(3-methoxypropyl)-2-oxoacetamide
• IUPAC传统名: 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-(3-methoxypropyl)-2-oxoacetamide

登记号

• PubChem SID: 164270852
• PubChem CID: 16405602

理论计算性质

• Acid pKa: 12.815588
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.1299624
• LogD (pH = 7.4): 4.129961
• Log P: 4.129963
• 摩尔折射率: 165.4191 cm^3
• 极化性: 67.380646 Å^3
• 极化表面积: 96.73 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