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

• ChemBase编号: 192109
• 分子式: C28H34N2O5
• 平均质量: 478.57996
• 单一同位素质量: 478.2467722
• SMILES: c1(c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)NC(=O)CC1CCCCC1
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)CC1CCCCC1
• InChI: InChI=1S/C28H34N2O5/c1-32-24-14-19-10-11-29-23(21(19)16-26(24)34-3)13-20-15-25(33-2)27(35-4)17-22(20)30-28(31)12-18-8-6-5-7-9-18/h10-11,14-18H,5-9,12-13H2,1-4H3,(H,30,31)
• InChIKey: BZCPWLZDNZQEKC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248019
• PubChem CID: 1770061

理论计算性质

• Acid pKa: 14.076442
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0656395
• LogD (pH = 7.4): 4.604582
• Log P: 4.6198893
• 摩尔折射率: 136.1578 cm^3
• 极化性: 53.561066 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds