6-[6-hydroxy-4-(3-hydroxy-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 703241
• 分子式: C14H16N6O5
• 平均质量: 348.31404
• 单一同位素质量: 348.11821764
• SMILES: c1(C(=O)N2CC(CN(c3nc(C(=O)N)cnc3)CC2)O)cc(no1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1onc(c1)O)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C14H16N6O5/c15-13(23)9-4-16-5-11(17-9)19-1-2-20(7-8(21)6-19)14(24)10-3-12(22)18-25-10/h3-5,8,21H,1-2,6-7H2,(H2,15,23)(H,18,22)
• InChIKey: VJMWDTRMTBOPFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.4650254
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.9632294
• LogD (pH = 7.4): -3.2878256
• Log P: -1.6498148
• 摩尔折射率: 85.7609 cm^3
• 极化性: 30.960371 Å^3
• 极化表面积: 158.91 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: 3
• Log P: -2.49
• LOG S: -0.92
• 极化表面积: 158.91 Å^2
• 可自由旋转的化学键: 3