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

• ChemBase编号: 779167
• 分子式: C16H14ClFN4O4
• 平均质量: 380.7581632
• 单一同位素质量: 380.06876085
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1nc(no1)C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C16H14ClFN4O4/c1-9-19-14(26-21-9)6-22(2)16(23)12-7-25-15(20-12)8-24-13-4-3-10(18)5-11(13)17/h3-5,7H,6,8H2,1-2H3
• InChIKey: RBLHQQSYXPDBDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.241265
• LogD (pH = 7.4): 2.241265
• Log P: 2.241265
• 摩尔折射率: 89.8713 cm^3
• 极化性: 33.29167 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: -0.44
• LOG S: -2.91
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6