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

• ChemBase编号: 620267
• 分子式: C16H14ClFN4O4
• 平均质量: 380.7581632
• 单一同位素质量: 380.06876085
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C16H14ClFN4O4/c1-9-19-20-15(25-9)7-22(2)16(23)13-6-11(26-21-13)8-24-14-4-3-10(18)5-12(14)17/h3-6H,7-8H2,1-2H3
• InChIKey: IROYJPKZHIONJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1573275
• LogD (pH = 7.4): 1.1573275
• Log P: 1.1573275
• 摩尔折射率: 91.2802 cm^3
• 极化性: 33.296032 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 0.36
• LOG S: -3.62
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6