N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-yl)acetamide

• ChemBase编号: 494664
• 分子式: C17H16N2O2S
• 平均质量: 312.38614
• 单一同位素质量: 312.09324876
• SMILES: n1c(cc(o1)CN(C(=O)Cc1cscc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)Cc1cscc1
• InChI: InChI=1S/C17H16N2O2S/c1-19(17(20)9-13-7-8-22-12-13)11-15-10-16(18-21-15)14-5-3-2-4-6-14/h2-8,10,12H,9,11H2,1H3
• InChIKey: UZQDXAJPOGVFMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-yl)acetamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)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): 3.0739405
• LogD (pH = 7.4): 3.073941
• Log P: 3.073941
• 摩尔折射率: 86.7833 cm^3
• 极化性: 34.07233 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: 1.91
• LOG S: -3.11
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5