N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 714823
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(noc(c1)C(C)C)C(=O)NCc1sc(nc1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C17H17N3O2S/c1-11(2)15-8-14(20-22-15)16(21)18-9-13-10-19-17(23-13)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,18,21)
• InChIKey: OWSFPFFWEFKPQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.194801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4252617
• LogD (pH = 7.4): 3.425481
• Log P: 3.42549
• 摩尔折射率: 99.9551 cm^3
• 极化性: 34.096973 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 3.17
• LOG S: -4.29
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5