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

• ChemBase编号: 316195
• 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)NC(c1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C20H19N5O3/c1-13(15-9-22-25(2)10-15)23-20(26)16-11-28-18(24-16)12-27-17-7-3-5-14-6-4-8-21-19(14)17/h3-11,13H,12H2,1-2H3,(H,23,26)
• InChIKey: GJKMCIOEHICXLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.224172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7408336
• LogD (pH = 7.4): 1.7418166
• Log P: 1.741835
• 摩尔折射率: 112.6294 cm^3
• 极化性: 39.72366 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: 1.98
• LOG S: -5.14
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6