N-[(4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 386889
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)C(COC)C)c(nc(o1)C)C
• Canonical SMILES: COCC(N(C(=O)c1oc(nc1C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C17H21FN2O3/c1-11(10-22-4)20(9-14-5-7-15(18)8-6-14)17(21)16-12(2)19-13(3)23-16/h5-8,11H,9-10H2,1-4H3
• InChIKey: DWTSRHZKAFSRNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(2-methoxy-1-methylethyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6243393
• LogD (pH = 7.4): 1.6243402
• Log P: 1.6243402
• 摩尔折射率: 84.8402 cm^3
• 极化性: 31.89514 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.12
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6