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

• ChemBase编号: 448618
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H20N2O2S/c1-4-16-13(2)24-12-17(16)19(22)21(3)11-15-10-18(20-23-15)14-8-6-5-7-9-14/h5-10,12H,4,11H2,1-3H3
• InChIKey: KTEKSLHIPZJORB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N,5-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]thiophene-3-carboxamide
• IUPAC传统名: 4-ethyl-N,5-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]thiophene-3-carboxamide
• 别名: 4-ethyl-N,5-dimethyl-N-[(3-phenyl-5-isoxazolyl)methyl]-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.697626
• LogD (pH = 7.4): 4.6976266
• Log P: 4.6976266
• 摩尔折射率: 97.4304 cm^3
• 极化性: 37.38784 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: 3.24
• LOG S: -4.45
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5