N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 318258
• 分子式: C14H13N3O4S
• 平均质量: 319.33572
• 单一同位素质量: 319.06267691
• SMILES: c1(c(nc(s1)OC)C)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: COc1nc(c(s1)C(=O)NCc1noc(c1)c1ccco1)C
• InChI: InChI=1S/C14H13N3O4S/c1-8-12(22-14(16-8)19-2)13(18)15-7-9-6-11(21-17-9)10-4-3-5-20-10/h3-6H,7H2,1-2H3,(H,15,18)
• InChIKey: HKYHRMRTEDETOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.088963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2947067
• LogD (pH = 7.4): 1.294706
• Log P: 1.2947068
• 摩尔折射率: 78.4906 cm^3
• 极化性: 30.597666 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.79
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5