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

• ChemBase编号: 754111
• 分子式: C17H15ClFN3O4
• 平均质量: 379.7701032
• 单一同位素质量: 379.07351188
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C17H15ClFN3O4/c1-10-5-12(26-21-10)7-22(2)17(23)14-8-25-16(20-14)9-24-15-4-3-11(19)6-13(15)18/h3-6,8H,7,9H2,1-2H3
• InChIKey: XLWOECJFWOIMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)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): 2.1260803
• LogD (pH = 7.4): 2.1260846
• Log P: 2.1260846
• 摩尔折射率: 91.2148 cm^3
• 极化性: 34.08718 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: 1.62
• LOG S: -3.58
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6