N-methyl-2-(methylamino)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 752296
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(nc(sc1)NC)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CNc1scc(n1)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C16H16N4O2S/c1-17-16-18-14(10-23-16)15(21)20(2)9-12-8-13(19-22-12)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,17,18)
• InChIKey: SZNZRJDSKWIOCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylamino)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-2-(methylamino)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: N-methyl-2-(methylamino)-N-[(3-phenyl-5-isoxazolyl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 极化性: 34.14167 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.207792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5149965
• LogD (pH = 7.4): 2.5150046
• Log P: 2.5150049
• 摩尔折射率: 90.1296 cm^3

Provided by Chembridge

• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.93