5-(2,4-difluorophenoxymethyl)-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 369910
• 分子式: C20H19F2N3O3
• 平均质量: 387.3799664
• 单一同位素质量: 387.13944792
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NC(Cc1nc(ccc1)C)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1ccc(cc1F)F)Cc1cccc(n1)C
• InChI: InChI=1S/C20H19F2N3O3/c1-12-4-3-5-15(23-12)8-13(2)24-20(26)18-10-16(28-25-18)11-27-19-7-6-14(21)9-17(19)22/h3-7,9-10,13H,8,11H2,1-2H3,(H,24,26)
• InChIKey: LJSYFBWFVSKNBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.300506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7570481
• LogD (pH = 7.4): 2.9404516
• Log P: 2.9433954
• 摩尔折射率: 98.1324 cm^3
• 极化性: 36.70469 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 3.02
• LOG S: -5.96
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7