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

• ChemBase编号: 215613
• 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)NCC(O)C)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)NCC(O)C
• InChI: InChI=1S/C33H32N2O7/c1-19(36)18-34-33(38)32(37)31-28(20-9-7-6-8-10-20)29(22-11-12-24(39-2)25(16-22)40-3)30-23-17-27(42-5)26(41-4)15-21(23)13-14-35(30)31/h6-17,19,36H,18H2,1-5H3,(H,34,38)
• InChIKey: BWKVDRGYDJIOKA-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-hydroxypropyl)-2-oxoacetamide
• IUPAC传统名: 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-(2-hydroxypropyl)-2-oxoacetamide

登记号

• PubChem SID: 164271523
• PubChem CID: 16406185

理论计算性质

• Acid pKa: 12.200936
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.8434515
• LogD (pH = 7.4): 3.8434453
• Log P: 3.8434515
• 摩尔折射率: 160.2213 cm^3
• 极化性: 65.46019 Å^3
• 极化表面积: 107.73 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