N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(thiophen-3-yl)acetamide

• ChemBase编号: 767659
• 分子式: C12H14N2O2S
• 平均质量: 250.31676
• 单一同位素质量: 250.0775987
• SMILES: C(=O)(N(C(c1nocc1)C)C)Cc1cscc1
• Canonical SMILES: O=C(N(C(c1ccon1)C)C)Cc1ccsc1
• InChI: InChI=1S/C12H14N2O2S/c1-9(11-3-5-16-13-11)14(2)12(15)7-10-4-6-17-8-10/h3-6,8-9H,7H2,1-2H3
• InChIKey: FGUHWZFGKLALLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(thiophen-3-yl)acetamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7711002
• LogD (pH = 7.4): 1.7711003
• Log P: 1.7711003
• 摩尔折射率: 66.1133 cm^3
• 极化性: 25.011038 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 0.66
• LOG S: -1.59
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4