2-[(isoquinolin-5-yloxy)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 588475
• 分子式: C23H19N3O3
• 平均质量: 385.41526
• 单一同位素质量: 385.14264148
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C23H19N3O3/c27-23(26-19-11-18(19)15-5-2-1-3-6-15)20-13-29-22(25-20)14-28-21-8-4-7-16-12-24-10-9-17(16)21/h1-10,12-13,18-19H,11,14H2,(H,26,27)/t18-,19+/m0/s1
• InChIKey: PLZYEDQAEJDWFE-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(isoquinolin-5-yloxy)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(isoquinolin-5-yloxy)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(5-isoquinolinyloxy)methyl]-N-[(1R*,2S*)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.328854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7097704
• LogD (pH = 7.4): 2.750857
• Log P: 2.7514179
• 摩尔折射率: 106.8444 cm^3
• 极化性: 42.255768 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: 3.29
• LOG S: -5.98
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6