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

• ChemBase编号: 484387
• 分子式: C20H16F2N2O3
• 平均质量: 370.3494464
• 单一同位素质量: 370.11289882
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H16F2N2O3/c21-17-6-5-15(9-18(17)22)26-11-16-10-19(24-27-16)20(25)23-14-7-12-3-1-2-4-13(12)8-14/h1-6,9-10,14H,7-8,11H2,(H,23,25)
• InChIKey: SBHICZRXENZQCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.294065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6829545
• LogD (pH = 7.4): 3.6829498
• Log P: 3.6829545
• 摩尔折射率: 94.8366 cm^3
• 极化性: 35.083714 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: 3.72
• LOG S: -6.18
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5