N-(adamantan-2-yl)-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 849226
• 分子式: C21H22F2N2O3
• 平均质量: 388.4077864
• 单一同位素质量: 388.15984901
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C21H22F2N2O3/c22-16-2-1-3-17(23)20(16)27-10-15-9-18(25-28-15)21(26)24-19-13-5-11-4-12(7-13)8-14(19)6-11/h1-3,9,11-14,19H,4-8,10H2,(H,24,26)
• InChIKey: NBGRCFJVKIIZAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.29531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7459671
• LogD (pH = 7.4): 3.7459624
• Log P: 3.7459674
• 摩尔折射率: 97.9394 cm^3
• 极化性: 36.959362 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -6.01
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5