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

• ChemBase编号: 191792
• 分子式: C33H30N2O6
• 平均质量: 550.6011
• 单一同位素质量: 550.21038669
• SMILES: c1(NC(=O)c2ccc(Oc3ccccc3)cc2)c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)c2ccc(cc2)Oc2ccccc2)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C33H30N2O6/c1-37-29-17-22-14-15-34-28(26(22)19-31(29)39-3)16-23-18-30(38-2)32(40-4)20-27(23)35-33(36)21-10-12-25(13-11-21)41-24-8-6-5-7-9-24/h5-15,17-20H,16H2,1-4H3,(H,35,36)
• InChIKey: OXPNQLGZEQXLLU-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}-4-phenoxybenzamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-4-phenoxybenzamide

登记号

• PubChem SID: 164247702
• PubChem CID: 3349508

理论计算性质

• Acid pKa: 11.507478
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.1181316
• LogD (pH = 7.4): 5.656914
• Log P: 5.672247
• 摩尔折射率: 157.2918 cm^3
• 极化性: 61.30095 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