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

• ChemBase编号: 738392
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1noc(c1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN2O2/c1-4-9-20(11-13-5-7-14(18)8-6-13)17(21)15-10-16(12(2)3)22-19-15/h4-8,10,12H,1,9,11H2,2-3H3
• InChIKey: OMKQRFWSPNGRDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7071154
• LogD (pH = 7.4): 3.7071154
• Log P: 3.7071154
• 摩尔折射率: 84.1368 cm^3
• 极化性: 30.996006 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.31
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6