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

• ChemBase编号: 224544
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C19H18N2O3/c1-21-12-17(15-5-3-4-6-16(15)19(21)23)18(22)20-11-13-7-9-14(24-2)10-8-13/h3-10,12H,11H2,1-2H3,(H,20,22)
• InChIKey: VMEYJUUOJLTZCD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280454
• PubChem CID: 6624925

理论计算性质

• Acid pKa: 14.889213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0225139
• LogD (pH = 7.4): 2.0225282
• Log P: 2.0225284
• 摩尔折射率: 92.1264 cm^3
• 极化性: 34.77871 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 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