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

• ChemBase编号: 728616
• 分子式: C18H15ClFN3O3
• 平均质量: 375.7814032
• 单一同位素质量: 375.07859726
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCCc1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C18H15ClFN3O3/c19-15-8-13(20)3-4-17(15)25-11-14-9-16(23-26-14)18(24)22-7-5-12-2-1-6-21-10-12/h1-4,6,8-10H,5,7,11H2,(H,22,24)
• InChIKey: NCOKMQLDISAXIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.17653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.736078
• LogD (pH = 7.4): 2.8256574
• Log P: 2.8269694
• 摩尔折射率: 94.2883 cm^3
• 极化性: 35.324787 Å^3
• 极化表面积: 77.25 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: 2.75
• LOG S: -5.68
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7