5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 690279
• 分子式: C17H16ClFN4O3
• 平均质量: 378.7853432
• 单一同位素质量: 378.08949629
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C17H16ClFN4O3/c1-23(5-4-11-8-20-21-9-11)17(24)15-7-13(26-22-15)10-25-16-3-2-12(19)6-14(16)18/h2-3,6-9H,4-5,10H2,1H3,(H,20,21)
• InChIKey: XYYIZVRGXCHVTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.572361
• LogD (pH = 7.4): 2.5725
• Log P: 2.572502
• 摩尔折射率: 95.0293 cm^3
• 极化性: 34.92886 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.74
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7