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

• ChemBase编号: 474681
• 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)NCCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCNC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C20H19N5O3/c1-25-11-14(10-23-25)7-9-22-20(26)16-12-28-18(24-16)13-27-17-6-2-4-15-5-3-8-21-19(15)17/h2-6,8,10-12H,7,9,13H2,1H3,(H,22,26)
• InChIKey: UZGXWGWHCXIJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[2-(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: 12.213628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6128945
• LogD (pH = 7.4): 1.6139023
• Log P: 1.6139213
• 摩尔折射率: 112.9656 cm^3
• 极化性: 39.72582 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: 1.57
• LOG S: -5.08
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7