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

• ChemBase编号: 446912
• 分子式: C19H20F2N4O3
• 平均质量: 390.3839064
• 单一同位素质量: 390.15034696
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)c1noc(c1)COc1cc(c(cc1)F)F)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H20F2N4O3/c1-10(18-11(2)23-25(4)12(18)3)22-19(26)17-8-14(28-24-17)9-27-13-5-6-15(20)16(21)7-13/h5-8,10H,9H2,1-4H3,(H,22,26)
• InChIKey: HILJRULFIFFRTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.19867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4680073
• LogD (pH = 7.4): 2.469973
• Log P: 2.4700046
• 摩尔折射率: 110.1652 cm^3
• 极化性: 36.153072 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.98
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6