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

• ChemBase编号: 744074
• 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)NCc2cnccc2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)c1occ(n1)C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C15H17N5O4/c21-13(18-7-10-2-1-3-16-6-10)11-8-20(5-4-17-11)15-19-12(9-24-15)14(22)23/h1-3,6,9,11,17H,4-5,7-8H2,(H,18,21)(H,22,23)
• InChIKey: FLHRKAQTQALDET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.426571
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.4800878
• LogD (pH = 7.4): -2.7359722
• Log P: -2.4142234
• 摩尔折射率: 83.3134 cm^3
• 极化性: 31.66419 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