N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 408855
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N[C@H]1[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)N[C@@H]1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H21N3O3/c25-21(23-18-9-13-4-5-14(18)8-13)19-10-16(27-24-19)12-26-20-3-1-2-15-11-22-7-6-17(15)20/h1-3,6-7,10-11,13-14,18H,4-5,8-9,12H2,(H,23,25)/t13-,14+,18-/m1/s1
• InChIKey: XECIUCWENRXPFQ-QWQRMKEZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(1S*,2R*,4R*)-bicyclo[2.2.1]hept-2-yl]-5-[(isoquinolin-5-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.298449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5575905
• LogD (pH = 7.4): 2.5989678
• Log P: 2.599533
• 摩尔折射率: 99.9809 cm^3
• 极化性: 39.30345 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.51
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5