5-(2,4-difluorophenoxymethyl)-N-(2,3-dihydro-1H-inden-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 553964
• 分子式: C20H16F2N2O3
• 平均质量: 370.3494464
• 单一同位素质量: 370.11289882
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C20H16F2N2O3/c21-13-6-8-19(16(22)9-13)26-11-14-10-18(24-27-14)20(25)23-17-7-5-12-3-1-2-4-15(12)17/h1-4,6,8-10,17H,5,7,11H2,(H,23,25)
• InChIKey: NBKPHJOOINJBNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.271441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.838862
• LogD (pH = 7.4): 3.838857
• Log P: 3.8388622
• 摩尔折射率: 94.6826 cm^3
• 极化性: 35.083973 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: 3.99
• LOG S: -6.16
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5