1-(4-fluorophenyl)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 530501
• 分子式: C18H15FN2O3
• 平均质量: 326.3217032
• 单一同位素质量: 326.10667057
• SMILES: C1(CC1)(C(=O)NCc1cc(on1)c1occc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C18H15FN2O3/c19-13-5-3-12(4-6-13)18(7-8-18)17(22)20-11-14-10-16(24-21-14)15-2-1-9-23-15/h1-6,9-10H,7-8,11H2,(H,20,22)
• InChIKey: NSORXDVVDVMQPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-{[5-(2-furyl)-3-isoxazolyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.582793
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6036675
• LogD (pH = 7.4): 2.603665
• Log P: 2.6036677
• 摩尔折射率: 84.5112 cm^3
• 极化性: 33.09928 Å^3
• 极化表面积: 68.27 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.18
• 极化表面积: 68.27 Å^2
• 可自由旋转的化学键: 5