5-acetyl-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 755766
• 分子式: C18H16N2O3S
• 平均质量: 340.39624
• 单一同位素质量: 340.08816338
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C(=O)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H16N2O3S/c1-12(21)16-8-9-17(24-16)18(22)20(2)11-14-10-15(19-23-14)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
• InChIKey: MWUUVDCIDFTFNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6860485
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9163015
• LogD (pH = 7.4): 2.916302
• Log P: 2.916302
• 摩尔折射率: 92.7029 cm^3
• 极化性: 35.79272 Å^3
• 极化表面积: 63.41 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.07
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5