N-(2-methoxyethyl)-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-oxo-1,4-dihydroquinoline-8-carboxamide

• ChemBase编号: 410095
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12c(C(=O)N(Cc3cn(nc3)C)CCOC)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: COCCN(C(=O)c1cccc2c1[nH]c(C)cc2=O)Cc1cnn(c1)C
• InChI: InChI=1S/C19H22N4O3/c1-13-9-17(24)15-5-4-6-16(18(15)21-13)19(25)23(7-8-26-3)12-14-10-20-22(2)11-14/h4-6,9-11H,7-8,12H2,1-3H3,(H,21,24)
• InChIKey: SMESSUYEVLGHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-oxo-1,4-dihydroquinoline-8-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-1H-quinoline-8-carboxamide
• 别名: N-(2-methoxyethyl)-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-oxo-1,4-dihydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 10.708809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5552698
• LogD (pH = 7.4): 1.5551491
• Log P: 1.5553528
• 摩尔折射率: 114.2691 cm^3
• 极化性: 36.98371 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.88
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6