5-(3,4-difluorophenoxymethyl)-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 460889
• 分子式: C19H20F2N4O3
• 平均质量: 390.3839064
• 单一同位素质量: 390.15034696
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1noc(c1)COc1cc(c(cc1)F)F)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1noc(c1)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H20F2N4O3/c1-11-6-13(3)25(23-11)9-12(2)22-19(26)18-8-15(28-24-18)10-27-14-4-5-16(20)17(21)7-14/h4-8,12H,9-10H2,1-3H3,(H,22,26)
• InChIKey: UVFHNFXQXMLFSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.95
• LOG S: -5.82
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 109.6416 cm^3
• 极化性: 36.231045 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.285824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.54429
• LogD (pH = 7.4): 2.5472097
• Log P: 2.5472522