N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 584565
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N3O2S/c1-2-6-15-20-14(11-23-15)16(21)18-9-13-10-22-17(19-13)12-7-4-3-5-8-12/h3-5,7-8,10-11H,2,6,9H2,1H3,(H,18,21)
• InChIKey: NCHUTOWPEVGZQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.368619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.132978
• LogD (pH = 7.4): 3.132981
• Log P: 3.132981
• 摩尔折射率: 98.4395 cm^3
• 极化性: 34.093365 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.17
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6