N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-3,4-dimethoxybenzamide

• ChemBase编号: 193433
• 分子式: C29H30N2O7
• 平均质量: 518.5577
• 单一同位素质量: 518.20530131
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)c2ccc(c(c2)OC)OC)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C29H30N2O7/c1-33-23-8-7-18(13-24(23)34-2)29(32)31-21-16-28(38-6)26(36-4)14-19(21)11-22-20-15-27(37-5)25(35-3)12-17(20)9-10-30-22/h7-10,12-16H,11H2,1-6H3,(H,31,32)
• InChIKey: SEKFUTYFZBNRML-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}-3,4-dimethoxybenzamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-3,4-dimethoxybenzamide

登记号

• PubChem SID: 164249343
• PubChem CID: 1796027

理论计算性质

• Acid pKa: 11.450176
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.3025017
• LogD (pH = 7.4): 3.84128
• Log P: 3.8566175
• 摩尔折射率: 143.9774 cm^3
• 极化性: 56.004536 Å^3
• 极化表面积: 97.37 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