1-(4-fluorophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 480486
• 分子式: C20H17FN2O2
• 平均质量: 336.3595832
• 单一同位素质量: 336.12740601
• SMILES: C1(CC1)(C(=O)NCc1nc(oc1)c1ccccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C20H17FN2O2/c21-16-8-6-15(7-9-16)20(10-11-20)19(24)22-12-17-13-25-18(23-17)14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H,22,24)
• InChIKey: CZAXECRNKWLPDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.948878
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5783098
• LogD (pH = 7.4): 3.5783098
• Log P: 3.5783107
• 摩尔折射率: 101.4756 cm^3
• 极化性: 35.51281 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: 2.94
• LOG S: -4.16
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5