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

• ChemBase编号: 695178
• 分子式: C16H13ClFN3O4
• 平均质量: 365.7435232
• 单一同位素质量: 365.05786181
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1nocc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C16H13ClFN3O4/c1-21(7-11-4-5-25-20-11)16(22)13-8-24-15(19-13)9-23-14-3-2-10(18)6-12(14)17/h2-6,8H,7,9H2,1H3
• InChIKey: YKSAPZLQXXVIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-isoxazolylmethyl)-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): 2.1561852
• LogD (pH = 7.4): 2.1561854
• Log P: 2.1561854
• 摩尔折射率: 86.2236 cm^3
• 极化性: 32.346684 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: 1.35
• LOG S: -3.48
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6