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

• ChemBase编号: 598245
• 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)N[C@H](c1ncccc1C)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C22H20N4O3/c1-14-6-4-10-23-20(14)15(2)25-22(27)17-12-29-19(26-17)13-28-18-9-3-7-16-8-5-11-24-21(16)18/h3-12,15H,13H2,1-2H3,(H,25,27)/t15-/m0/s1
• InChIKey: MEFNJQLCUXZZQP-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.794517
• LogD (pH = 7.4): 2.8427272
• Log P: 2.843385
• 摩尔折射率: 106.1632 cm^3
• 极化性: 42.013145 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: 1.17
• LOG S: -1.73
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6