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

• ChemBase编号: 483177
• 分子式: C15H14F2N2O3S
• 平均质量: 340.3450664
• 单一同位素质量: 340.06931976
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)N1CCSCC1
• InChI: InChI=1S/C15H14F2N2O3S/c16-12-2-1-10(7-13(12)17)21-9-11-8-14(18-22-11)15(20)19-3-5-23-6-4-19/h1-2,7-8H,3-6,9H2
• InChIKey: IJGADXUCMADRBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1549995
• LogD (pH = 7.4): 2.1549995
• Log P: 2.1549995
• 摩尔折射率: 82.746 cm^3
• 极化性: 30.512142 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -4.03
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4