4-methyl-N-[1-(thiophen-2-yl)propan-2-yl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 347938
• 分子式: C12H14N2O2S
• 平均质量: 250.31676
• 单一同位素质量: 250.0775987
• SMILES: c1(C(=O)NC(Cc2sccc2)C)c(nco1)C
• Canonical SMILES: CC(NC(=O)c1ocnc1C)Cc1cccs1
• InChI: InChI=1S/C12H14N2O2S/c1-8(6-10-4-3-5-17-10)14-12(15)11-9(2)13-7-16-11/h3-5,7-8H,6H2,1-2H3,(H,14,15)
• InChIKey: KOMLHOAXNQARMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[1-(thiophen-2-yl)propan-2-yl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-[1-(thiophen-2-yl)propan-2-yl]-1,3-oxazole-5-carboxamide
• 别名: 4-methyl-N-[1-methyl-2-(2-thienyl)ethyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.211933
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3834153
• LogD (pH = 7.4): 1.3834096
• Log P: 1.3834156
• 摩尔折射率: 65.9982 cm^3
• 极化性: 24.740742 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.25
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4