4-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]morpholine

• ChemBase编号: 363205
• 分子式: C15H14F2N2O4
• 平均质量: 324.2794664
• 单一同位素质量: 324.09216338
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)N1CCOCC1
• InChI: InChI=1S/C15H14F2N2O4/c16-12-2-1-10(7-13(12)17)22-9-11-8-14(18-23-11)15(20)19-3-5-21-6-4-19/h1-2,7-8H,3-6,9H2
• InChIKey: OLHNNEUBFXRRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]morpholine
• 别名: 4-({5-[(3,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5753404
• LogD (pH = 7.4): 1.5753404
• Log P: 1.5753404
• 摩尔折射率: 76.4604 cm^3
• 极化性: 28.221176 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.46
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4