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

• ChemBase编号: 724481
• 分子式: C19H17ClFN3O3
• 平均质量: 389.8079832
• 单一同位素质量: 389.09424732
• SMILES: c1(C(=O)N(C(c2cnccc2)C)C)nc(oc1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C19H17ClFN3O3/c1-12(13-4-3-7-22-9-13)24(2)19(25)16-10-27-18(23-16)11-26-17-6-5-14(21)8-15(17)20/h3-10,12H,11H2,1-2H3
• InChIKey: UQYGLUQMLQDTNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.14319 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8402107
• LogD (pH = 7.4): 2.9081135
• Log P: 2.9090705
• 摩尔折射率: 97.5657 cm^3

Provided by Chembridge

• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.17