N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 225335
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: c1(cn(c(=O)c2c1cccc2)CCC(C)C)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2cn(CCC(C)C)c(=O)c3c2cccc3)ccc1OC
• InChI: InChI=1S/C24H28N2O4/c1-16(2)11-12-26-15-20(18-7-5-6-8-19(18)24(26)28)23(27)25-14-17-9-10-21(29-3)22(13-17)30-4/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,25,27)
• InChIKey: YRDZKNCKZVGHHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutyl)-1-oxoisoquinoline-4-carboxamide

登记号

• PubChem SID: 164281245
• PubChem CID: 56763546

理论计算性质

• Acid pKa: 14.983364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.475761
• LogD (pH = 7.4): 3.475775
• Log P: 3.4757752
• 摩尔折射率: 117.0118 cm^3
• 极化性: 44.66438 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds