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

• ChemBase编号: 190869
• 分子式: C31H34N2O5
• 平均质量: 514.61206
• 单一同位素质量: 514.2467722
• SMILES: c1(NC(=O)c2ccc(C(C)(C)C)cc2)c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)c2ccc(cc2)C(C)(C)C)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C31H34N2O5/c1-31(2,3)22-10-8-19(9-11-22)30(34)33-24-18-29(38-7)27(36-5)16-21(24)14-25-23-17-28(37-6)26(35-4)15-20(23)12-13-32-25/h8-13,15-18H,14H2,1-7H3,(H,33,34)
• InChIKey: YINGVIZIXNHTOZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246779
• PubChem CID: 1761792

理论计算性质

• Acid pKa: 11.506792
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.1629004
• LogD (pH = 7.4): 5.701683
• Log P: 5.717016
• 摩尔折射率: 149.7169 cm^3
• 极化性: 58.265007 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