N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide

• ChemBase编号: 779644
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(C(=O)N(Cc2nc(c[nH]2)C)C)cc(nc2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C23H22N4O/c1-15-8-10-17(11-9-15)21-12-19(18-6-4-5-7-20(18)26-21)23(28)27(3)14-22-24-13-16(2)25-22/h4-13H,14H2,1-3H3,(H,24,25)
• InChIKey: ZSYWTECRJVPECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(4-methylphenyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1574042
• LogD (pH = 7.4): 3.7667222
• Log P: 3.7859297
• 摩尔折射率: 110.1424 cm^3
• 极化性: 44.43232 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4