2-(5-acetylthiophen-3-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 591414
• 分子式: C14H18N2O3S
• 平均质量: 294.36932
• 单一同位素质量: 294.10381345
• SMILES: c1(scc(c1)CC(=O)NCC1ON=C(C1)CC)C(=O)C
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C14H18N2O3S/c1-3-11-6-12(19-16-11)7-15-14(18)5-10-4-13(9(2)17)20-8-10/h4,8,12H,3,5-7H2,1-2H3,(H,15,18)
• InChIKey: BVFSKRAPGVUSOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.668228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5144036
• LogD (pH = 7.4): 1.5190371
• Log P: 1.5190965
• 摩尔折射率: 76.3444 cm^3
• 极化性: 29.421555 Å^3
• 极化表面积: 67.76 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: 1
• Log P: 0.89
• LOG S: -2.11
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 6