5-(2,6-difluorophenoxymethyl)-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 471057
• 分子式: C17H18F2N2O4
• 平均质量: 352.3326264
• 单一同位素质量: 352.12346351
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCC1CCOCC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCC1CCOCC1
• InChI: InChI=1S/C17H18F2N2O4/c18-13-2-1-3-14(19)16(13)24-10-12-8-15(21-25-12)17(22)20-9-11-4-6-23-7-5-11/h1-3,8,11H,4-7,9-10H2,(H,20,22)
• InChIKey: WUJNPVXIQFSGNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.177144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9919515
• LogD (pH = 7.4): 1.9919451
• Log P: 1.9919516
• 摩尔折射率: 85.7827 cm^3
• 极化性: 31.845222 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.43
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6