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

• ChemBase编号: 421758
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(C(=O)N(Cc2c(OCC(C)C)cccc2)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1ccccc1OCC(C)C)C)C
• InChI: InChI=1S/C19H26N2O3/c1-6-17-20-14(4)18(24-17)19(22)21(5)11-15-9-7-8-10-16(15)23-12-13(2)3/h7-10,13H,6,11-12H2,1-5H3
• InChIKey: WRGYSBTUMIDADV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N,4-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N,4-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-(2-isobutoxybenzyl)-N,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): 2.899206
• LogD (pH = 7.4): 2.8992064
• Log P: 2.8992066
• 摩尔折射率: 93.9958 cm^3
• 极化性: 35.84008 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: 2.11
• LOG S: -3.41
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7