N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 379231
• 分子式: C17H18ClFN2O2
• 平均质量: 336.7884232
• 单一同位素质量: 336.10408373
• SMILES: C(=O)(c1c(onc1CC)C)N(Cc1c(F)cccc1Cl)C1CC1
• Canonical SMILES: CCc1noc(c1C(=O)N(C1CC1)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C17H18ClFN2O2/c1-3-15-16(10(2)23-20-15)17(22)21(11-7-8-11)9-12-13(18)5-4-6-14(12)19/h4-6,11H,3,7-9H2,1-2H3
• InChIKey: DJGIFPANLVHVLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-3-ethyl-5-methylisoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6040282
• LogD (pH = 7.4): 3.6040351
• Log P: 3.6040351
• 摩尔折射率: 87.5849 cm^3
• 极化性: 32.37874 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.45
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5