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

• ChemBase编号: 464668
• 分子式: C18H16F2N4O3
• 平均质量: 374.3414464
• 单一同位素质量: 374.11904683
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C18H16F2N4O3/c1-10-6-11(2)23-16(22-10)8-21-18(25)15-7-12(27-24-15)9-26-17-13(19)4-3-5-14(17)20/h3-7H,8-9H2,1-2H3,(H,21,25)
• InChIKey: ULDLOJBBJLXIQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.932338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.203005
• LogD (pH = 7.4): 2.2032921
• Log P: 2.2033074
• 摩尔折射率: 92.4598 cm^3
• 极化性: 33.983105 Å^3
• 极化表面积: 90.14 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: 1.92
• LOG S: -5.71
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6