N-(2-methoxyethyl)-1-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 355235
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cn(C)c2c(c1=O)cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C19H22N4O3/c1-21-13-16(18(24)15-6-4-5-7-17(15)21)19(25)23(8-9-26-3)12-14-10-20-22(2)11-14/h4-7,10-11,13H,8-9,12H2,1-3H3
• InChIKey: TXOOHYOUFNFICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinoline-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1187882
• LogD (pH = 7.4): 1.1188716
• Log P: 1.1188726
• 摩尔折射率: 111.5029 cm^3
• 极化性: 37.195522 Å^3
• 极化表面积: 67.67 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: 0
• Log P: -0.23
• LOG S: -2.9
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6