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

• ChemBase编号: 195231
• 分子式: C33H38N2O5
• 平均质量: 542.66522
• 单一同位素质量: 542.27807233
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)C(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: COc1cc(NC(=O)C(c2ccc(cc2)CC(C)C)C)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C33H38N2O5/c1-20(2)14-22-8-10-23(11-9-22)21(3)33(36)35-27-19-32(40-7)30(38-5)17-25(27)15-28-26-18-31(39-6)29(37-4)16-24(26)12-13-34-28/h8-13,16-21H,14-15H2,1-7H3,(H,35,36)
• InChIKey: AAJVGYHGHHNDME-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}-2-[4-(2-methylpropyl)phenyl]propanamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2-[4-(2-methylpropyl)phenyl]propanamide

登记号

• PubChem SID: 164251141
• PubChem CID: 3332130

理论计算性质

• Acid pKa: 13.730239
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.8304567
• LogD (pH = 7.4): 6.369383
• Log P: 6.3846893
• 摩尔折射率: 158.4687 cm^3
• 极化性: 61.97755 Å^3
• 极化表面积: 78.91 Å^2
• 可自由旋转的化学键: 11
• 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