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

• ChemBase编号: 354574
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: c1(C(=O)NC(c2sccc2)CCC)c(nc(o1)CC)C
• Canonical SMILES: CCCC(c1cccs1)NC(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C15H20N2O2S/c1-4-7-11(12-8-6-9-20-12)17-15(18)14-10(3)16-13(5-2)19-14/h6,8-9,11H,4-5,7H2,1-3H3,(H,17,18)
• InChIKey: MGXPNMIFKBMSAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902079
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8854454
• LogD (pH = 7.4): 2.8854458
• Log P: 2.885446
• 摩尔折射率: 79.3254 cm^3
• 极化性: 30.160923 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.28
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6