2,4-dimethyl-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 703469
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: c1(C(=O)N(Cc2cscc2)CC(C)C)c(nc(o1)C)C
• Canonical SMILES: CC(CN(C(=O)c1oc(nc1C)C)Cc1cscc1)C
• InChI: InChI=1S/C15H20N2O2S/c1-10(2)7-17(8-13-5-6-20-9-13)15(18)14-11(3)16-12(4)19-14/h5-6,9-10H,7-8H2,1-4H3
• InChIKey: SCFLSENUZKUBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1,3-oxazole-5-carboxamide
• 别名: N-isobutyl-2,4-dimethyl-N-(3-thienylmethyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1367831
• LogD (pH = 7.4): 2.1367838
• Log P: 2.1367838
• 摩尔折射率: 80.0115 cm^3
• 极化性: 30.158665 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.87
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5