2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-(5-hydroxypentyl)-2-oxoacetamide

• ChemBase编号: 215789
• 分子式: C35H36N2O7
• 平均质量: 596.66954
• 单一同位素质量: 596.2522515
• SMILES: n12c(c(c(c1C(=O)C(=O)NCCCCCO)c1ccccc1)c1cc(c(cc1)OC)OC)c1c(cc2)cc(c(c1)OC)OC
• Canonical SMILES: OCCCCCNC(=O)C(=O)c1n2ccc3c(c2c(c1c1ccccc1)c1ccc(c(c1)OC)OC)cc(c(c3)OC)OC
• InChI: InChI=1S/C35H36N2O7/c1-41-26-14-13-24(20-27(26)42-2)31-30(22-11-7-5-8-12-22)33(34(39)35(40)36-16-9-6-10-18-38)37-17-15-23-19-28(43-3)29(44-4)21-25(23)32(31)37/h5,7-8,11-15,17,19-21,38H,6,9-10,16,18H2,1-4H3,(H,36,40)
• InChIKey: VAZBWKKFAZVPKD-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-(5-hydroxypentyl)-2-oxoacetamide
• IUPAC传统名: 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-(5-hydroxypentyl)-2-oxoacetamide

登记号

• PubChem SID: 164271699
• PubChem CID: 16406341

理论计算性质

• Acid pKa: 12.91899
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.4487677
• LogD (pH = 7.4): 4.448766
• Log P: 4.4487677
• 摩尔折射率: 169.9135 cm^3
• 极化性: 69.15155 Å^3
• 极化表面积: 107.73 Å^2
• 可自由旋转的化学键: 13
• 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