5-(2,4-difluorophenoxymethyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 411876
• 分子式: C17H21F2N3O3
• 平均质量: 353.3637464
• 单一同位素质量: 353.15509799
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1F)F)CCN(C)C
• InChI: InChI=1S/C17H21F2N3O3/c1-4-22(8-7-21(2)3)17(23)15-10-13(25-20-15)11-24-16-6-5-12(18)9-14(16)19/h5-6,9-10H,4,7-8,11H2,1-3H3
• InChIKey: SYQBLQJSRUMUBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[2-(dimethylamino)ethyl]-N-ethylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6849918
• LogD (pH = 7.4): 1.0703945
• Log P: 2.1692934
• 摩尔折射率: 90.1536 cm^3
• 极化性: 33.31707 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.39
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8