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

• ChemBase编号: 836707
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N(Cc1onc(c1)c1ccccc1)C)C
• InChI: InChI=1S/C17H18N4O2S/c1-11-15(24-17(18-2)19-11)16(22)21(3)10-13-9-14(20-23-13)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,18,19)
• InChIKey: TYPSEJHIDXBEFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.838534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.392775
• LogD (pH = 7.4): 2.3929617
• Log P: 2.3929641
• 摩尔折射率: 94.8772 cm^3
• 极化性: 35.901276 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.12
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5