5-ethyl-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}thiophene-3-carboxamide

• ChemBase编号: 409693
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccncc2)C)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C17H17N3O2S/c1-3-15-8-13(11-23-15)17(21)20(2)10-14-9-16(19-22-14)12-4-6-18-7-5-12/h4-9,11H,3,10H2,1-2H3
• InChIKey: TXXFQIOXZTZKNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9617388
• LogD (pH = 7.4): 2.966472
• Log P: 2.9665325
• 摩尔折射率: 90.1553 cm^3
• 极化性: 34.74 Å^3
• 极化表面积: 59.23 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: 1.4
• LOG S: -2.78
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5