3-{[(2-hydroxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}-8-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 749808
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN(Cc1cn(nc1)C)CCO
• Canonical SMILES: OCCN(Cc1cc2cccc(c2[nH]c1=O)C)Cc1cnn(c1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-4-3-5-15-8-16(18(24)20-17(13)15)12-22(6-7-23)11-14-9-19-21(2)10-14/h3-5,8-10,23H,6-7,11-12H2,1-2H3,(H,20,24)
• InChIKey: YXKVAOIXQLZUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-hydroxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}-8-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2-hydroxyethyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}-8-methyl-1H-quinolin-2-one
• 别名: 3-({(2-hydroxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-8-methylquinolin-2(1H)-one

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.7
• LOG S: -3.03
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.50165355
• LogD (pH = 7.4): 1.093727
• Log P: 1.3963208
• 摩尔折射率: 107.9873 cm^3
• 极化性: 35.587524 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.69348
• 质子受体: 4
• 质子供体: 2