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

• ChemBase编号: 195261
• 分子式: C28H27ClN2O6
• 平均质量: 522.97678
• 单一同位素质量: 522.15576427
• SMILES: c1(c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)NC(=O)COc1ccc(Cl)cc1
• Canonical SMILES: COc1cc(NC(=O)COc2ccc(cc2)Cl)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C28H27ClN2O6/c1-33-24-12-17-9-10-30-23(21(17)14-26(24)35-3)11-18-13-25(34-2)27(36-4)15-22(18)31-28(32)16-37-20-7-5-19(29)6-8-20/h5-10,12-15H,11,16H2,1-4H3,(H,31,32)
• InChIKey: RPTYGFOCLSKSEU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251171
• PubChem CID: 1748589

理论计算性质

• Acid pKa: 12.541073
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.8845503
• LogD (pH = 7.4): 4.4234266
• Log P: 4.4387336
• 摩尔折射率: 141.1474 cm^3
• 极化性: 55.372345 Å^3
• 极化表面积: 88.14 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