2-[(isoquinolin-5-yloxy)methyl]-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 494416
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C22H20N4O3/c1-14-5-4-9-24-21(14)15(2)25-22(27)18-12-29-20(26-18)13-28-19-7-3-6-16-11-23-10-8-17(16)19/h3-12,15H,13H2,1-2H3,(H,25,27)/t15-/m0/s1
• InChIKey: LFBQGKXXAKNGFN-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(isoquinolin-5-yloxy)methyl]-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(isoquinolin-5-yloxy)methyl]-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(isoquinolin-5-yloxy)methyl]-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.212206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3679438
• LogD (pH = 7.4): 2.4563322
• Log P: 2.4575348
• 摩尔折射率: 106.5352 cm^3
• 极化性: 42.005962 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: 1.2
• LOG S: -1.76
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6