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

• ChemBase编号: 349518
• 分子式: C20H19FN2O2
• 平均质量: 338.3754632
• 单一同位素质量: 338.14305608
• SMILES: C1(NC(=O)C2ON=C(C2)Cc2cc(F)ccc2)(CC1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)C(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C20H19FN2O2/c21-16-8-4-5-14(11-16)12-17-13-18(25-23-17)19(24)22-20(9-10-20)15-6-2-1-3-7-15/h1-8,11,18H,9-10,12-13H2,(H,22,24)
• InChIKey: FLHUIHCBYHGLQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.313139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6265817
• LogD (pH = 7.4): 3.6295407
• Log P: 3.6295834
• 摩尔折射率: 91.8396 cm^3
• 极化性: 35.480133 Å^3
• 极化表面积: 50.69 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: 4.13
• LOG S: -4.35
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5