N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 316813
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCc1c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)NCc1cnn(c1C)C
• InChI: InChI=1S/C20H19N5O3/c1-13-15(11-23-25(13)2)10-22-20(26)19-9-17(28-24-19)12-27-16-5-6-18-14(8-16)4-3-7-21-18/h3-9,11H,10,12H2,1-2H3,(H,22,26)
• InChIKey: PTRMXCUZEQLERW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.076499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7416925
• LogD (pH = 7.4): 1.7935944
• Log P: 1.79431
• 摩尔折射率: 114.6434 cm^3
• 极化性: 39.644238 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.51
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6