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

• ChemBase编号: 526979
• 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)NCc1nc(ccc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C18H15ClFN3O3/c1-11-3-2-4-13(22-11)8-21-18(24)15-9-26-17(23-15)10-25-16-6-5-12(20)7-14(16)19/h2-7,9H,8,10H2,1H3,(H,21,24)
• InChIKey: UZRNSARVQWBGQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.078536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.395318
• LogD (pH = 7.4): 2.4804494
• Log P: 2.4816616
• 摩尔折射率: 92.3195 cm^3
• 极化性: 35.247944 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: 3.11
• LOG S: -5.59
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6