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

• ChemBase编号: 835823
• 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(Cc1nonc1C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C16H14ClFN4O4/c1-9-14(21-26-19-9)7-22(2)16(23)13-6-11(25-20-13)8-24-15-4-3-10(18)5-12(15)17/h3-6H,7-8H2,1-2H3
• InChIKey: QJDNYIQJCFJHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-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): 1.781344
• LogD (pH = 7.4): 1.781344
• Log P: 1.781344
• 摩尔折射率: 91.0268 cm^3
• 极化性: 33.299538 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: 2.04
• LOG S: -3.86
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6