N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-3-methoxybenzamide

• ChemBase编号: 190956
• 分子式: C28H28N2O6
• 平均质量: 488.53172
• 单一同位素质量: 488.19473663
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1cc(OC)c(cc1Cc1nccc2c1cc(OC)c(c2)OC)OC
• InChI: InChI=1S/C28H28N2O6/c1-32-20-8-6-7-18(11-20)28(31)30-22-16-27(36-5)25(34-3)14-19(22)12-23-21-15-26(35-4)24(33-2)13-17(21)9-10-29-23/h6-11,13-16H,12H2,1-5H3,(H,30,31)
• InChIKey: JBDDBBOOJPZHHT-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}-3-methoxybenzamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-3-methoxybenzamide

登记号

• PubChem SID: 164246866
• PubChem CID: 1761836

理论计算性质

• Acid pKa: 11.260475
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4601727
• LogD (pH = 7.4): 3.9989307
• Log P: 4.0142884
• 摩尔折射率: 137.5142 cm^3
• 极化性: 53.484016 Å^3
• 极化表面积: 88.14 Å^2
• 可自由旋转的化学键: 9
• 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