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

• ChemBase编号: 192003
• 分子式: C31H34N2O6
• 平均质量: 530.61146
• 单一同位素质量: 530.24168682
• SMILES: c1(NC(=O)c2ccc(cc2)OCCCC)c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)Nc1cc(OC)c(cc1Cc1nccc2c1cc(OC)c(c2)OC)OC
• InChI: InChI=1S/C31H34N2O6/c1-6-7-14-39-23-10-8-20(9-11-23)31(34)33-25-19-30(38-5)28(36-3)17-22(25)15-26-24-18-29(37-4)27(35-2)16-21(24)12-13-32-26/h8-13,16-19H,6-7,14-15H2,1-5H3,(H,33,34)
• InChIKey: VZDSMDGFSRMWJG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247913
• PubChem CID: 3832166

理论计算性质

• Acid pKa: 11.57587
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.784072
• LogD (pH = 7.4): 5.3228593
• Log P: 5.3381877
• 摩尔折射率: 151.3878 cm^3
• 极化性: 59.010452 Å^3
• 极化表面积: 88.14 Å^2
• 可自由旋转的化学键: 12
• 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