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

• ChemBase编号: 464015
• 分子式: C15H17FN2O2
• 平均质量: 276.3060832
• 单一同位素质量: 276.12740601
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CC=C)ON=C(C1)C
• Canonical SMILES: C=CCN(C(=O)C1ON=C(C1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H17FN2O2/c1-3-8-18(10-12-4-6-13(16)7-5-12)15(19)14-9-11(2)17-20-14/h3-7,14H,1,8-10H2,2H3
• InChIKey: OOLOTEPHBHOVFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-methyl-N-(prop-2-en-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-methyl-N-(prop-2-en-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-allyl-N-(4-fluorobenzyl)-3-methyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.327557
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3560226
• LogD (pH = 7.4): 2.3607752
• Log P: 2.360836
• 摩尔折射率: 74.0763 cm^3
• 极化性: 28.236452 Å^3
• 极化表面积: 41.9 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: 0
• Log P: 3.32
• LOG S: -4.05
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 5