N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 613009
• 分子式: C17H17N3O2S2
• 平均质量: 359.46578
• 单一同位素质量: 359.0762188
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H17N3O2S2/c1-23-11-16-19-13(10-24-16)7-8-18-17(21)14-9-15(22-20-14)12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H,18,21)
• InChIKey: SBLMFZHNUYSBNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.745906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.803475
• LogD (pH = 7.4): 2.8035712
• Log P: 2.8035743
• 摩尔折射率: 97.0359 cm^3
• 极化性: 37.907864 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.67
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7