2-(2-chloro-4-fluorophenoxymethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 751605
• 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)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc(cc1Cl)F)Cc1ccncc1
• InChI: InChI=1S/C19H17ClFN3O3/c1-2-24(10-13-5-7-22-8-6-13)19(25)16-11-27-18(23-16)12-26-17-4-3-14(21)9-15(17)20/h3-9,11H,2,10,12H2,1H3
• InChIKey: VVFJCGKQJNYUAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.739703
• LogD (pH = 7.4): 2.847684
• Log P: 2.8493035
• 摩尔折射率: 97.8955 cm^3
• 极化性: 37.14333 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.4
• LOG S: -3.79
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6