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

• ChemBase编号: 333916
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: n1c(cc(o1)CN(C(=O)Cc1cc(sc1)C(=O)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H18N2O3S/c1-13(22)18-8-14(12-25-18)9-19(23)21(2)11-16-10-17(20-24-16)15-6-4-3-5-7-15/h3-8,10,12H,9,11H2,1-2H3
• InChIKey: NUPAPYYBHHFPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7640274
• LogD (pH = 7.4): 2.7640278
• Log P: 2.7640278
• 摩尔折射率: 96.9702 cm^3
• 极化性: 37.82752 Å^3
• 极化表面积: 63.41 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: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.87
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6