N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2-phenoxyacetamide

• ChemBase编号: 197844
• 分子式: C28H28N2O6
• 平均质量: 488.53172
• 单一同位素质量: 488.19473663
• SMILES: c1(c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)NC(=O)COc1ccccc1
• Canonical SMILES: COc1cc(NC(=O)COc2ccccc2)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C28H28N2O6/c1-32-24-13-18-10-11-29-23(21(18)15-26(24)34-3)12-19-14-25(33-2)27(35-4)16-22(19)30-28(31)17-36-20-8-6-5-7-9-20/h5-11,13-16H,12,17H2,1-4H3,(H,30,31)
• InChIKey: MSQDRWZUFPPJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2-phenoxyacetamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2-phenoxyacetamide

登记号

• PubChem SID: 164253754
• PubChem CID: 1752030

理论计算性质

• Acid pKa: 12.541073
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.2805057
• LogD (pH = 7.4): 3.8193822
• Log P: 3.834689
• 摩尔折射率: 136.3426 cm^3
• 极化性: 53.50987 Å^3
• 极化表面积: 88.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds