2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-(oxan-4-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 361375
• 分子式: C17H18ClFN2O4
• 平均质量: 368.7872232
• 单一同位素质量: 368.09391297
• SMILES: c1(C(=O)N(C2CCOCC2)C)nc(oc1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C17H18ClFN2O4/c1-21(12-4-6-23-7-5-12)17(22)14-9-25-16(20-14)10-24-15-3-2-11(19)8-13(15)18/h2-3,8-9,12H,4-7,10H2,1H3
• InChIKey: RSXXLXWNUDLJPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-(oxan-4-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-(oxan-4-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)-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): 1.9468809
• LogD (pH = 7.4): 1.9468809
• Log P: 1.9468809
• 摩尔折射率: 89.1667 cm^3
• 极化性: 34.02243 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -3.43
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5