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

• ChemBase编号: 225638
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cn(C(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C21H22N2O3/c1-14(2)23-13-19(17-6-4-5-7-18(17)21(23)25)20(24)22-12-15-8-10-16(26-3)11-9-15/h4-11,13-14H,12H2,1-3H3,(H,22,24)
• InChIKey: PWPJWTBKEPKGOG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281548
• PubChem CID: 71753418

理论计算性质

• Acid pKa: 15.005936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.795897
• LogD (pH = 7.4): 2.795911
• Log P: 2.7959113
• 摩尔折射率: 101.2938 cm^3
• 极化性: 38.4611 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 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