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

• ChemBase编号: 192772
• 分子式: C33H38N2O6
• 平均质量: 558.66462
• 单一同位素质量: 558.27298695
• SMILES: C(=O)(c1c(OCCCCCC)cccc1)Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: CCCCCCOc1ccccc1C(=O)Nc1cc(OC)c(cc1Cc1nccc2c1cc(OC)c(c2)OC)OC
• InChI: InChI=1S/C33H38N2O6/c1-6-7-8-11-16-41-28-13-10-9-12-24(28)33(36)35-26-21-32(40-5)30(38-3)19-23(26)17-27-25-20-31(39-4)29(37-2)18-22(25)14-15-34-27/h9-10,12-15,18-21H,6-8,11,16-17H2,1-5H3,(H,35,36)
• InChIKey: VEKNGZXXXKIIKJ-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-(hexyloxy)benzamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2-(hexyloxy)benzamide

登记号

• PubChem SID: 164248682
• PubChem CID: 3828005

理论计算性质

• Acid pKa: 10.977207
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 5.6732125
• LogD (pH = 7.4): 6.211914
• Log P: 6.227325
• 摩尔折射率: 160.5898 cm^3
• 极化性: 62.699177 Å^3
• 极化表面积: 88.14 Å^2
• 可自由旋转的化学键: 14
• 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