3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 347248
• 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)cc(cc2)OC)CN(Cc1c(nn(c1)C)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C18H22N4O2/c1-12-15(11-22(3)20-12)10-21(2)9-14-7-13-8-16(24-4)5-6-17(13)19-18(14)23/h5-8,11H,9-10H2,1-4H3,(H,19,23)
• InChIKey: ZMBXUOAPYPGJLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)-6-methoxy-1H-quinolin-2-one
• 别名: 3-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-6-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.072663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5434887
• LogD (pH = 7.4): 1.132185
• Log P: 1.5467002
• 摩尔折射率: 107.7085 cm^3
• 极化性: 35.63935 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.2
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5