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

• ChemBase编号: 191232
• 分子式: C27H25BrN2O5
• 平均质量: 537.4018
• 单一同位素质量: 536.09468391
• SMILES: C(=O)(c1c(Br)cccc1)Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)c1ccccc1Br
• InChI: InChI=1S/C27H25BrN2O5/c1-32-23-12-16-9-10-29-22(19(16)14-25(23)34-3)11-17-13-24(33-2)26(35-4)15-21(17)30-27(31)18-7-5-6-8-20(18)28/h5-10,12-15H,11H2,1-4H3,(H,30,31)
• InChIKey: YUILNPQOPRWKEU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247142
• PubChem CID: 1517073

理论计算性质

• Acid pKa: 11.01266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.3865976
• LogD (pH = 7.4): 4.9253106
• Log P: 4.9407125
• 摩尔折射率: 138.6738 cm^3
• 极化性: 53.666004 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds