N-cyclopentyl-2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 445590
• 分子式: C16H16F2N2O3
• 平均质量: 322.3066464
• 单一同位素质量: 322.11289882
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)NC1CCCC1
• InChI: InChI=1S/C16H16F2N2O3/c17-11-6-3-7-13(15(11)18)22-9-14-20-12(8-23-14)16(21)19-10-4-1-2-5-10/h3,6-8,10H,1-2,4-5,9H2,(H,19,21)
• InChIKey: BXGZBJWKKLRQQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.336856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6553779
• LogD (pH = 7.4): 2.6553736
• Log P: 2.6553779
• 摩尔折射率: 77.6193 cm^3
• 极化性: 29.26336 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: 3.0
• LOG S: -4.71
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5