2-(dimethylamino)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide

• ChemBase编号: 331067
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: C(=O)(N(Cc1onc(c1)CC)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)C(c1ccc(cc1)F)N(C)C)C
• InChI: InChI=1S/C17H22FN3O2/c1-5-14-10-15(23-19-14)11-21(4)17(22)16(20(2)3)12-6-8-13(18)9-7-12/h6-10,16H,5,11H2,1-4H3
• InChIKey: VKJUSEGRYONAPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
• 别名: 2-(dimethylamino)-N-[(3-ethyl-5-isoxazolyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6614313
• LogD (pH = 7.4): 2.0650892
• Log P: 2.2286193
• 摩尔折射率: 87.4131 cm^3
• 极化性: 32.96646 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.41
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6