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

• ChemBase编号: 522134
• 分子式: C17H15ClFN3O4
• 平均质量: 379.7701032
• 单一同位素质量: 379.07351188
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)nc(oc1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C17H15ClFN3O4/c1-10(13-5-6-26-21-13)22(2)17(23)14-8-25-16(20-14)9-24-15-4-3-11(19)7-12(15)18/h3-8,10H,9H2,1-2H3
• InChIKey: XDXYJCFWBLKVDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[1-(3-isoxazolyl)ethyl]-N-methyl-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): 2.7249494
• LogD (pH = 7.4): 2.7249496
• Log P: 2.7249496
• 摩尔折射率: 90.7175 cm^3
• 极化性: 34.16031 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.62
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6