2-(2,3-difluorophenoxymethyl)-N-[(2R)-1-hydroxybutan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 327148
• 分子式: C15H16F2N2O4
• 平均质量: 326.2953464
• 单一同位素质量: 326.10781344
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N[C@@H](CO)CC
• Canonical SMILES: CC[C@@H](NC(=O)c1coc(n1)COc1cccc(c1F)F)CO
• InChI: InChI=1S/C15H16F2N2O4/c1-2-9(6-20)18-15(21)11-7-23-13(19-11)8-22-12-5-3-4-10(16)14(12)17/h3-5,7,9,20H,2,6,8H2,1H3,(H,18,21)/t9-/m1/s1
• InChIKey: YFDCVLGLZVNZID-SECBINFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.307542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5496714
• LogD (pH = 7.4): 1.5496668
• Log P: 1.5496714
• 摩尔折射率: 76.4412 cm^3
• 极化性: 28.84653 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.97
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7