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

• ChemBase编号: 191939
• 分子式: C29H36N2O5
• 平均质量: 492.60654
• 单一同位素质量: 492.26242226
• SMILES: c1(c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)NC(=O)CCC1CCCCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCCC2)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C29H36N2O5/c1-33-25-15-20-12-13-30-24(22(20)17-27(25)35-3)14-21-16-26(34-2)28(36-4)18-23(21)31-29(32)11-10-19-8-6-5-7-9-19/h12-13,15-19H,5-11,14H2,1-4H3,(H,31,32)
• InChIKey: NJLISRNHQBNMOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}propanamide
• IUPAC传统名: 3-cyclohexyl-N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}propanamide

登记号

• PubChem SID: 164247849
• PubChem CID: 3850567

理论计算性质

• Acid pKa: 14.088933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.5102077
• LogD (pH = 7.4): 5.0491505
• Log P: 5.064458
• 摩尔折射率: 140.7588 cm^3
• 极化性: 55.403973 Å^3
• 极化表面积: 78.91 Å^2
• 可自由旋转的化学键: 10
• 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