5-ethyl-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 701384
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(C(=O)N(Cc2c(OCC(C)C)cccc2)C)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N(Cc1ccccc1OCC(C)C)C
• InChI: InChI=1S/C18H24N2O3/c1-5-15-17(19-12-23-15)18(21)20(4)10-14-8-6-7-9-16(14)22-11-13(2)3/h6-9,12-13H,5,10-11H2,1-4H3
• InChIKey: SCUJPAMHRVAMCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-1,3-oxazole-4-carboxamide
• 别名: 5-ethyl-N-(2-isobutoxybenzyl)-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1321688
• LogD (pH = 7.4): 3.1321688
• Log P: 3.1321688
• 摩尔折射率: 89.7609 cm^3
• 极化性: 34.077408 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.11
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7