5-(2,6-difluorophenoxymethyl)-N-(2,3-dihydro-1H-inden-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 339539
• 分子式: C20H16F2N2O3
• 平均质量: 370.3494464
• 单一同位素质量: 370.11289882
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NC1CCc2c1cccc2
• InChI: InChI=1S/C20H16F2N2O3/c21-15-6-3-7-16(22)19(15)26-11-13-10-18(24-27-13)20(25)23-17-9-8-12-4-1-2-5-14(12)17/h1-7,10,17H,8-9,11H2,(H,23,25)
• InChIKey: ZCDNLANVQHHFKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.271436
• 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: 35.08447 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: 3.79
• LOG S: -6.04
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5