1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 502654
• 分子式: C15H17N5O5
• 平均质量: 347.32598
• 单一同位素质量: 347.12296867
• SMILES: c1(C(=O)N2CC(CN(c3nc(ccn3)C)CC2)C(=O)O)cc(no1)O
• Canonical SMILES: Oc1noc(c1)C(=O)N1CCN(CC(C1)C(=O)O)c1nccc(n1)C
• InChI: InChI=1S/C15H17N5O5/c1-9-2-3-16-15(17-9)20-5-4-19(7-10(8-20)14(23)24)13(22)11-6-12(21)18-25-11/h2-3,6,10H,4-5,7-8H2,1H3,(H,18,21)(H,23,24)
• InChIKey: QBAOBFOLTACEKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-[(3-hydroxyisoxazol-5-yl)carbonyl]-4-(4-methylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5963235
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.9109657
• LogD (pH = 7.4): -4.7621546
• Log P: -0.64975417
• 摩尔折射率: 87.135 cm^3
• 极化性: 31.560425 Å^3
• 极化表面积: 132.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.56
• 极化表面积: 132.89 Å^2
• 可自由旋转的化学键: 3