2-(2-chloro-4-fluorophenoxymethyl)-N-[1-(5-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 655213
• 分子式: C19H17ClFN3O3
• 平均质量: 389.8079832
• 单一同位素质量: 389.09424732
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NC(c1ncc(cc1)C)C
• Canonical SMILES: Cc1ccc(nc1)C(NC(=O)c1coc(n1)COc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C19H17ClFN3O3/c1-11-3-5-15(22-8-11)12(2)23-19(25)16-9-27-18(24-16)10-26-17-6-4-13(21)7-14(17)20/h3-9,12H,10H2,1-2H3,(H,23,25)
• InChIKey: FANQKIOUZXXYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[1-(5-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[1-(5-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[1-(5-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.217035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3864305
• LogD (pH = 7.4): 3.4318576
• Log P: 3.432477
• 摩尔折射率: 97.2631 cm^3
• 极化性: 37.071777 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.19
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6