5-ethyl-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 319085
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: c1(noc(c1)CC)C(=O)NCC1ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: CCc1onc(c1)C(=O)NCC1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O3/c1-2-14-9-16(21-23-14)17(22)19-10-15-8-13(20-24-15)7-11-3-5-12(18)6-4-11/h3-6,9,15H,2,7-8,10H2,1H3,(H,19,22)
• InChIKey: JYWNNJPQYKDPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-ethyl-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.384001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8166752
• LogD (pH = 7.4): 2.8173747
• Log P: 2.8173876
• 摩尔折射率: 86.0554 cm^3
• 极化性: 32.011856 Å^3
• 极化表面积: 76.72 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: 2.58
• LOG S: -4.93
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5