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

• ChemBase编号: 776377
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NC1CCCCC1
• InChI: InChI=1S/C20H21N3O3/c24-20(22-15-6-2-1-3-7-15)17-12-26-19(23-17)13-25-18-8-4-5-14-11-21-10-9-16(14)18/h4-5,8-12,15H,1-3,6-7,13H2,(H,22,24)
• InChIKey: VHMXARBUPVVPOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.72
• 极化表面积: 77.25 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.336859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5446994
• LogD (pH = 7.4): 2.5857863
• Log P: 2.586347
• 摩尔折射率: 96.0808 cm^3
• 极化性: 38.185608 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5