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

• ChemBase编号: 356069
• 分子式: C18H17ClFN3O4
• 平均质量: 393.7966832
• 单一同位素质量: 393.08916194
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C18H17ClFN3O4/c1-10-13(11(2)27-22-10)7-23(3)18(24)15-8-26-17(21-15)9-25-16-5-4-12(20)6-14(16)19/h4-6,8H,7,9H2,1-3H3
• InChIKey: DFVBSEWMOSSTIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3,5-dimethylisoxazol-4-yl)methyl]-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): 2.4056025
• LogD (pH = 7.4): 2.4056444
• Log P: 2.405645
• 摩尔折射率: 96.487 cm^3
• 极化性: 35.831097 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: 0.42
• LOG S: -2.43
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6