2-{3-[(6-methylpyridin-3-yl)carbamoyl]piperazin-1-yl}-1,3-oxazole-4-carboxylic acid

• ChemBase编号: 549255
• 分子式: C15H17N5O4
• 平均质量: 331.32658
• 单一同位素质量: 331.12805405
• SMILES: c1(nc(co1)C(=O)O)N1CC(C(=O)Nc2cnc(cc2)C)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)c1occ(n1)C(=O)O)Nc1ccc(nc1)C
• InChI: InChI=1S/C15H17N5O4/c1-9-2-3-10(6-17-9)18-13(21)11-7-20(5-4-16-11)15-19-12(8-24-15)14(22)23/h2-3,6,8,11,16H,4-5,7H2,1H3,(H,18,21)(H,22,23)
• InChIKey: PCPCFOAARPWAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(6-methylpyridin-3-yl)carbamoyl]piperazin-1-yl}-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 2-{3-[(6-methylpyridin-3-yl)carbamoyl]piperazin-1-yl}-1,3-oxazole-4-carboxylic acid
• 别名: 2-(3-{[(6-methyl-3-pyridinyl)amino]carbonyl}-1-piperazinyl)-1,3-oxazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4699764
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.0642626
• LogD (pH = 7.4): -2.3250515
• Log P: -1.9834589
• 摩尔折射率: 84.8507 cm^3
• 极化性: 31.585163 Å^3
• 极化表面积: 120.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.39
• LOG S: -2.59
• 极化表面积: 120.59 Å^2
• 可自由旋转的化学键: 4