N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 626932
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C20H19N5O3/c1-2-25-11-14(10-23-25)9-22-20(26)16-12-28-18(24-16)13-27-17-7-3-5-15-6-4-8-21-19(15)17/h3-8,10-12H,2,9,13H2,1H3,(H,22,26)
• InChIKey: HUIIZNIADYYWNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.097872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6810677
• LogD (pH = 7.4): 1.6820476
• Log P: 1.682068
• 摩尔折射率: 112.9592 cm^3
• 极化性: 39.723896 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.03
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6