N-[(3-methylpyridin-4-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 342446
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCc1c(cncc1)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NCc1ccncc1C
• InChI: InChI=1S/C21H18N4O3/c1-14-11-22-9-7-16(14)12-24-21(26)18-10-17(28-25-18)13-27-19-6-2-4-15-5-3-8-23-20(15)19/h2-11H,12-13H2,1H3,(H,24,26)
• InChIKey: KGWHOPNMUZWUKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylpyridin-4-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3-methylpyridin-4-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(3-methyl-4-pyridinyl)methyl]-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.134039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.185969
• LogD (pH = 7.4): 2.4572582
• Log P: 2.4626377
• 摩尔折射率: 103.4746 cm^3
• 极化性: 40.175594 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.06
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6