5-[(isoquinolin-5-yloxy)methyl]-N-[(1R,2S)-2-phenylcyclohexyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 633225
• 分子式: C26H25N3O3
• 平均质量: 427.495
• 单一同位素质量: 427.18959168
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N[C@H]1[C@H](c2ccccc2)CCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C26H25N3O3/c30-26(28-23-11-5-4-10-21(23)18-7-2-1-3-8-18)24-15-20(32-29-24)17-31-25-12-6-9-19-16-27-14-13-22(19)25/h1-3,6-9,12-16,21,23H,4-5,10-11,17H2,(H,28,30)/t21-,23+/m0/s1
• InChIKey: MSCUKMHHEDZWKK-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(isoquinolin-5-yloxy)methyl]-N-[(1R,2S)-2-phenylcyclohexyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(isoquinolin-5-yloxy)methyl]-N-[(1R,2S)-2-phenylcyclohexyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(5-isoquinolinyloxy)methyl]-N-[(1R*,2S*)-2-phenylcyclohexyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.294679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3126698
• LogD (pH = 7.4): 4.3540473
• Log P: 4.3546124
• 摩尔折射率: 121.9305 cm^3
• 极化性: 47.789806 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 4.98
• LOG S: -6.8
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6