N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 777240
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: C1(C(=O)NC(c2onc(c2)CC)C)(CC1)c1c(F)cccc1
• Canonical SMILES: CCc1noc(c1)C(NC(=O)C1(CC1)c1ccccc1F)C
• InChI: InChI=1S/C17H19FN2O2/c1-3-12-10-15(22-20-12)11(2)19-16(21)17(8-9-17)13-6-4-5-7-14(13)18/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,21)
• InChIKey: PQLJTRAVXVKCNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[1-(3-ethylisoxazol-5-yl)ethyl]-1-(2-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.731907
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0632014
• LogD (pH = 7.4): 3.063187
• Log P: 3.0632048
• 摩尔折射率: 81.1435 cm^3
• 极化性: 30.720688 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.36
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5