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

• ChemBase编号: 191558
• 分子式: C27H26N2O5
• 平均质量: 458.50574
• 单一同位素质量: 458.18417194
• SMILES: c1(NC(=O)c2ccccc2)c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)c1ccccc1
• InChI: InChI=1S/C27H26N2O5/c1-31-23-13-18-10-11-28-22(20(18)15-25(23)33-3)12-19-14-24(32-2)26(34-4)16-21(19)29-27(30)17-8-6-5-7-9-17/h5-11,13-16H,12H2,1-4H3,(H,29,30)
• InChIKey: FOUDLWAHEGSUMQ-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}benzamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}benzamide

登记号

• PubChem SID: 164247468
• PubChem CID: 992702

理论计算性质

• Acid pKa: 11.400746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.617844
• LogD (pH = 7.4): 4.156618
• Log P: 4.17196
• 摩尔折射率: 131.051 cm^3
• 极化性: 50.970856 Å^3
• 极化表面积: 78.91 Å^2
• 可自由旋转的化学键: 8
• 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