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

• ChemBase编号: 422832
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: C(=O)(C1ON=C(C1)Cc1ccc(F)cc1)N(C(c1nocc1)C)C
• Canonical SMILES: CC(N(C(=O)C1ON=C(C1)Cc1ccc(cc1)F)C)c1ccon1
• InChI: InChI=1S/C17H18FN3O3/c1-11(15-7-8-23-20-15)21(2)17(22)16-10-14(19-24-16)9-12-3-5-13(18)6-4-12/h3-8,11,16H,9-10H2,1-2H3
• InChIKey: OORKGZQFEGQUGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.330531
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4778826
• LogD (pH = 7.4): 2.4786973
• Log P: 2.4787076
• 摩尔折射率: 85.0492 cm^3
• 极化性: 32.27874 Å^3
• 极化表面积: 67.93 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: 0
• Log P: 2.49
• LOG S: -2.23
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 5