1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-(pyridin-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 639341
• 分子式: C14H16N4O4
• 平均质量: 304.30124
• 单一同位素质量: 304.11715501
• SMILES: c1(C(=O)N2CC(CN(c3ccncc3)CC2)O)cc(no1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccncc1)C(=O)c1onc(c1)O
• InChI: InChI=1S/C14H16N4O4/c19-11-8-17(10-1-3-15-4-2-10)5-6-18(9-11)14(21)12-7-13(20)16-22-12/h1-4,7,11,19H,5-6,8-9H2,(H,16,20)
• InChIKey: CXPURFCOTIKJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• 别名: 1-[(3-hydroxyisoxazol-5-yl)carbonyl]-4-pyridin-4-yl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 5.464763
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5593686
• LogD (pH = 7.4): -2.732366
• Log P: -2.579869
• 摩尔折射率: 78.8979 cm^3
• 极化性: 28.830233 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.0
• LOG S: -1.02
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 2