{4-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]morpholin-3-yl}methanol

• ChemBase编号: 511800
• 分子式: C16H16F2N2O5
• 平均质量: 354.3054464
• 单一同位素质量: 354.10272806
• SMILES: c1(C(=O)N2C(COCC2)CO)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: OCC1COCCN1C(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C16H16F2N2O5/c17-12-2-1-3-13(18)15(12)24-9-11-6-14(19-25-11)16(22)20-4-5-23-8-10(20)7-21/h1-3,6,10,21H,4-5,7-9H2
• InChIKey: VMIUFGWIQSKNKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]morpholin-3-yl}methanol
• IUPAC传统名: {4-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]morpholin-3-yl}methanol
• 别名: [4-({5-[(2,6-difluorophenoxy)methyl]isoxazol-3-yl}carbonyl)morpholin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.020027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9450054
• LogD (pH = 7.4): 0.9450054
• Log P: 0.9450054
• 摩尔折射率: 82.4229 cm^3
• 极化性: 30.736723 Å^3
• 极化表面积: 85.03 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: 6
• 质子供体: 1
• Log P: -1.38
• LOG S: -1.92
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 5