N-(adamantan-2-yl)-5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 447923
• 分子式: C21H22F2N2O3
• 平均质量: 388.4077864
• 单一同位素质量: 388.15984901
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C21H22F2N2O3/c22-15-1-2-19(17(23)8-15)27-10-16-9-18(25-28-16)21(26)24-20-13-4-11-3-12(6-13)7-14(20)5-11/h1-2,8-9,11-14,20H,3-7,10H2,(H,24,26)
• InChIKey: VRRWCBLIQJQJJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-yl)-5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(adamantan-2-yl)-5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-2-adamantyl-5-[(2,4-difluorophenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.295316
• 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: 36.958866 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: 4.27
• LOG S: -6.14
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5