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

• ChemBase编号: 198298
• 分子式: C30H32N2O5
• 平均质量: 500.58548
• 单一同位素质量: 500.23112213
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1ccccc1)C(=O)Nc1cc(OC)c(cc1Cc1nccc2c1cc(OC)c(c2)OC)OC
• InChI: InChI=1S/C30H32N2O5/c1-6-22(19-10-8-7-9-11-19)30(33)32-24-18-29(37-5)27(35-3)16-21(24)14-25-23-17-28(36-4)26(34-2)15-20(23)12-13-31-25/h7-13,15-18,22H,6,14H2,1-5H3,(H,32,33)
• InChIKey: NQCRBICRTDAJTO-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-phenylbutanamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2-phenylbutanamide

登记号

• PubChem SID: 164254208
• PubChem CID: 3250451

理论计算性质

• Acid pKa: 13.718713
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.585448
• LogD (pH = 7.4): 5.1243734
• Log P: 5.1396804
• 摩尔折射率: 144.2779 cm^3
• 极化性: 56.524742 Å^3
• 极化表面积: 78.91 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