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

• ChemBase编号: 197463
• 分子式: C29H30N2O5
• 平均质量: 486.5589
• 单一同位素质量: 486.21547207
• SMILES: c1(NC(=O)c2ccc(cc2)CC)c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: CCc1ccc(cc1)C(=O)Nc1cc(OC)c(cc1Cc1nccc2c1cc(OC)c(c2)OC)OC
• InChI: InChI=1S/C29H30N2O5/c1-6-18-7-9-19(10-8-18)29(32)31-23-17-28(36-5)26(34-3)15-21(23)13-24-22-16-27(35-4)25(33-2)14-20(22)11-12-30-24/h7-12,14-17H,6,13H2,1-5H3,(H,31,32)
• InChIKey: WFRBSQHHMFVGHZ-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}-4-ethylbenzamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-4-ethylbenzamide

登记号

• PubChem SID: 164253373
• PubChem CID: 1751154

理论计算性质

• Acid pKa: 11.531145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.5758343
• LogD (pH = 7.4): 5.114619
• Log P: 5.12995
• 摩尔折射率: 140.6932 cm^3
• 极化性: 54.578938 Å^3
• 极化表面积: 78.91 Å^2
• 可自由旋转的化学键: 9
• 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