N,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 557322
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)cc(cc2)C)N(C(c1nocc1)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N(C(c1nocc1)C)C)c1cnn(c1)C
• InChI: InChI=1S/C21H21N5O2/c1-13-5-6-16-17(21(27)26(4)14(2)18-7-8-28-24-18)10-19(23-20(16)9-13)15-11-22-25(3)12-15/h5-12,14H,1-4H3
• InChIKey: HDQIEWASGZNFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: N,7-dimethyl-2-(1-methylpyrazol-4-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]quinoline-4-carboxamide
• 别名: N-(1-isoxazol-3-ylethyl)-N,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1423855
• LogD (pH = 7.4): 3.1425033
• Log P: 3.1425047
• 摩尔折射率: 117.5862 cm^3
• 极化性: 42.171303 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.87
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4