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

• ChemBase编号: 830686
• 分子式: C23H20FN3O3
• 平均质量: 405.4216032
• 单一同位素质量: 405.14886974
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NC(c1ccc(cc1)F)CC
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C23H20FN3O3/c1-2-20(15-6-8-17(24)9-7-15)26-23(28)21-12-18(30-27-21)14-29-22-5-3-4-16-13-25-11-10-19(16)22/h3-13,20H,2,14H2,1H3,(H,26,28)
• InChIKey: LBMPUDNDAFQVAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.284461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8208952
• LogD (pH = 7.4): 3.8622723
• Log P: 3.8628378
• 摩尔折射率: 110.1215 cm^3
• 极化性: 42.64213 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.92
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6