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

• ChemBase编号: 191750
• 分子式: C28H28N2O5S
• 平均质量: 504.59732
• 单一同位素质量: 504.17189301
• SMILES: C(=O)(c1c(SC)cccc1)Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)c1ccccc1SC
• InChI: InChI=1S/C28H28N2O5S/c1-32-23-13-17-10-11-29-22(20(17)15-25(23)34-3)12-18-14-24(33-2)26(35-4)16-21(18)30-28(31)19-8-6-7-9-27(19)36-5/h6-11,13-16H,12H2,1-5H3,(H,30,31)
• InChIKey: ZDXHIOQMWHOHSN-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-(methylsulfanyl)benzamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2-(methylsulfanyl)benzamide

登记号

• PubChem SID: 164247660
• PubChem CID: 1283103

理论计算性质

• Acid pKa: 11.124716
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2460623
• LogD (pH = 7.4): 4.784798
• Log P: 4.800177
• 摩尔折射率: 143.8099 cm^3
• 极化性: 55.859314 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds