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

• ChemBase编号: 328246
• 分子式: C18H15ClFN3O3
• 平均质量: 375.7814032
• 单一同位素质量: 375.07859726
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C18H15ClFN3O3/c1-23(9-13-4-2-3-7-21-13)18(24)15-10-26-17(22-15)11-25-16-6-5-12(20)8-14(16)19/h2-8,10H,9,11H2,1H3
• InChIKey: DABJOHLSGPQJCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-N-(2-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): 2.5562816
• LogD (pH = 7.4): 2.57374
• Log P: 2.5739675
• 摩尔折射率: 92.6247 cm^3
• 极化性: 35.3196 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 1.88
• LOG S: -3.74
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6