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

• ChemBase编号: 225487
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2cn(C(C)C)c(=O)c3c2cccc3)ccc1OC
• InChI: InChI=1S/C22H24N2O4/c1-14(2)24-13-18(16-7-5-6-8-17(16)22(24)26)21(25)23-12-15-9-10-19(27-3)20(11-15)28-4/h5-11,13-14H,12H2,1-4H3,(H,23,25)
• InChIKey: MLQCMHZMZZKFLQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281397
• PubChem CID: 56763681

理论计算性质

• Acid pKa: 14.882066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6382258
• LogD (pH = 7.4): 2.6382399
• Log P: 2.63824
• 摩尔折射率: 107.757 cm^3
• 极化性: 40.983665 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 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