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

• ChemBase编号: 424438
• 分子式: C12H14N2O2S
• 平均质量: 250.31676
• 单一同位素质量: 250.0775987
• SMILES: c1(ncoc1C)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: Cc1ccsc1CCNC(=O)c1ncoc1C
• InChI: InChI=1S/C12H14N2O2S/c1-8-4-6-17-10(8)3-5-13-12(15)11-9(2)16-7-14-11/h4,6-7H,3,5H2,1-2H3,(H,13,15)
• InChIKey: OKDCMVQTDOZBLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.251932
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0143023
• LogD (pH = 7.4): 2.0143023
• Log P: 2.0143023
• 摩尔折射率: 66.9293 cm^3
• 极化性: 24.661455 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: 1.37
• LOG S: -2.2
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4