5-(2,6-difluorophenoxymethyl)-N-[1-(naphthalen-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 428451
• 分子式: C23H18F2N2O3
• 平均质量: 408.3974264
• 单一同位素质量: 408.12854889
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NC(c1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NC(c1cccc2c1cccc2)C
• InChI: InChI=1S/C23H18F2N2O3/c1-14(17-9-4-7-15-6-2-3-8-18(15)17)26-23(28)21-12-16(30-27-21)13-29-22-19(24)10-5-11-20(22)25/h2-12,14H,13H2,1H3,(H,26,28)
• InChIKey: NQFOYJVEFSQCLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[1-(naphthalen-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[1-(naphthalen-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[1-(1-naphthyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.259471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.70069
• LogD (pH = 7.4): 4.7006845
• Log P: 4.70069
• 摩尔折射率: 107.9708 cm^3
• 极化性: 41.367367 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -6.84
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6