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

• ChemBase编号: 191790
• 分子式: C34H32N2O5S
• 平均质量: 580.69328
• 单一同位素质量: 580.20319313
• SMILES: C(=O)(c1c(SCc2ccccc2)cccc1)Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)c2ccccc2SCc2ccccc2)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C34H32N2O5S/c1-38-29-17-23-14-15-35-28(26(23)19-31(29)40-3)16-24-18-30(39-2)32(41-4)20-27(24)36-34(37)25-12-8-9-13-33(25)42-21-22-10-6-5-7-11-22/h5-15,17-20H,16,21H2,1-4H3,(H,36,37)
• InChIKey: XMRBRSLZTOQXFB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247700
• PubChem CID: 4252536

理论计算性质

• Acid pKa: 11.11107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.8667574
• LogD (pH = 7.4): 6.405491
• Log P: 6.420872
• 摩尔折射率: 168.4717 cm^3
• 极化性: 65.4695 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