5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-(oxolan-3-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 672051
• 分子式: C16H16ClFN2O4
• 平均质量: 354.7606432
• 单一同位素质量: 354.0782629
• SMILES: c1(C(=O)N(C2CCOC2)C)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(C1COCC1)C
• InChI: InChI=1S/C16H16ClFN2O4/c1-20(11-4-5-22-8-11)16(21)14-7-12(24-19-14)9-23-15-3-2-10(18)6-13(15)17/h2-3,6-7,11H,4-5,8-9H2,1H3
• InChIKey: UQDWADOPWGBTKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-(oxolan-3-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-(oxolan-3-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-N-(tetrahydro-3-furanyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.15641
• LogD (pH = 7.4): 2.15641
• Log P: 2.15641
• 摩尔折射率: 85.5844 cm^3
• 极化性: 32.209023 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.51
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5