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

• ChemBase编号: 466414
• 分子式: C21H16FN3O3
• 平均质量: 377.3684432
• 单一同位素质量: 377.11756961
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NCc1ccccc1F
• InChI: InChI=1S/C21H16FN3O3/c22-17-6-2-1-4-15(17)11-24-21(26)18-12-28-20(25-18)13-27-19-7-3-5-14-10-23-9-8-16(14)19/h1-10,12H,11,13H2,(H,24,26)
• InChIKey: SMKDJHQPRUIEOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.10126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.612604
• LogD (pH = 7.4): 2.6536877
• Log P: 2.6542516
• 摩尔折射率: 99.8956 cm^3
• 极化性: 38.961857 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: 3.48
• LOG S: -5.07
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6