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

• ChemBase编号: 848304
• 分子式: C19H15N5O2S
• 平均质量: 377.4197
• 单一同位素质量: 377.09464575
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C19H15N5O2S/c25-18(15-11-16(26-24-15)13-5-2-1-3-6-13)22-10-7-14-12-27-19(23-14)17-20-8-4-9-21-17/h1-6,8-9,11-12H,7,10H2,(H,22,25)
• InChIKey: UNEXMQUOZZXOEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.745906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8485198
• LogD (pH = 7.4): 2.848518
• Log P: 2.8485198
• 摩尔折射率: 122.1558 cm^3
• 极化性: 39.01295 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.22
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6