2-(2-fluorophenoxymethyl)-N-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 713149
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CCNC(=O)c1coc(n1)COc1ccccc1F
• InChI: InChI=1S/C19H18FN3O3/c1-13-5-4-6-14(22-13)9-10-21-19(24)16-11-26-18(23-16)12-25-17-8-3-2-7-15(17)20/h2-8,11H,9-10,12H2,1H3,(H,21,24)
• InChIKey: XYUBASJPFHQHAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2129135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9257085
• LogD (pH = 7.4): 2.1116347
• Log P: 2.1146295
• 摩尔折射率: 92.2141 cm^3
• 极化性: 35.122673 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: 2.5
• LOG S: -5.36
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7