5-(3,4-difluorophenoxymethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 830218
• 分子式: C16H16F2N2O4
• 平均质量: 338.3060464
• 单一同位素质量: 338.10781344
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NCC1COCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)NCC1COCC1
• InChI: InChI=1S/C16H16F2N2O4/c17-13-2-1-11(5-14(13)18)23-9-12-6-15(20-24-12)16(21)19-7-10-3-4-22-8-10/h1-2,5-6,10H,3-4,7-9H2,(H,19,21)
• InChIKey: FNJSUOKIFAYLAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-difluorophenoxymethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-difluorophenoxymethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-difluorophenoxy)methyl]-N-(tetrahydrofuran-3-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.176145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5889395
• LogD (pH = 7.4): 1.5889332
• Log P: 1.5889397
• 摩尔折射率: 81.0829 cm^3
• 极化性: 30.030163 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.03
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6