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

• ChemBase编号: 345195
• 分子式: C15H19FN2O2
• 平均质量: 278.3219632
• 单一同位素质量: 278.14305608
• SMILES: C1(C(=O)N(C(C)C)C)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: CC(N(C(=O)C1ON=C(C1)Cc1ccc(cc1)F)C)C
• InChI: InChI=1S/C15H19FN2O2/c1-10(2)18(3)15(19)14-9-13(17-20-14)8-11-4-6-12(16)7-5-11/h4-7,10,14H,8-9H2,1-3H3
• InChIKey: NEGCZNNQYDFAMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385593
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5097232
• LogD (pH = 7.4): 2.5127966
• Log P: 2.512836
• 摩尔折射率: 74.1903 cm^3
• 极化性: 28.484453 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -2.13
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3