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

• ChemBase编号: 195890
• 分子式: C28H27ClN2O5
• 平均质量: 506.97738
• 单一同位素质量: 506.16084965
• SMILES: c1(c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)NC(=O)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1cc(NC(=O)Cc2ccc(cc2)Cl)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C28H27ClN2O5/c1-33-24-13-18-9-10-30-23(21(18)15-26(24)35-3)12-19-14-25(34-2)27(36-4)16-22(19)31-28(32)11-17-5-7-20(29)8-6-17/h5-10,13-16H,11-12H2,1-4H3,(H,31,32)
• InChIKey: VVNHPLOFHCYVFK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251800
• PubChem CID: 1799592

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2019296
• LogD (pH = 7.4): 4.740863
• Log P: 4.75617
• 摩尔折射率: 139.9072 cm^3
• 极化性: 54.691906 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
• Acid pKa: 13.870586

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds