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

• ChemBase编号: 638143
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCCc1ncccc1C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCCc1ncccc1C
• InChI: InChI=1S/C22H20N4O3/c1-15-5-3-10-23-17(15)9-12-25-22(27)18-13-29-20(26-18)14-28-19-8-2-6-16-7-4-11-24-21(16)19/h2-8,10-11,13H,9,12,14H2,1H3,(H,25,27)
• InChIKey: QTBMLZGEDZHKTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3795333
• LogD (pH = 7.4): 2.5096674
• Log P: 2.5116336
• 摩尔折射率: 106.3687 cm^3
• 极化性: 42.014957 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.38
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7