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

• ChemBase编号: 502590
• 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)NCc2ncccc2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)c1occ(n1)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C15H17N5O4/c21-13(18-7-10-3-1-2-4-16-10)11-8-20(6-5-17-11)15-19-12(9-24-15)14(22)23/h1-4,9,11,17H,5-8H2,(H,18,21)(H,22,23)
• InChIKey: QBPKAZOXHBMIOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.7702
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.359257
• LogD (pH = 7.4): -2.6684237
• Log P: -2.3294442
• 摩尔折射率: 82.7912 cm^3
• 极化性: 31.664986 Å^3
• 极化表面积: 120.59 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: 7
• 质子供体: 3
• Log P: -1.81
• LOG S: -0.08
• 极化表面积: 120.59 Å^2
• 可自由旋转的化学键: 5