5-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 774568
• 分子式: C17H16N4O5
• 平均质量: 356.33274
• 单一同位素质量: 356.11206963
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc3c(NC(=O)CO3)cc1)CCC2)C(=O)O
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C17H16N4O5/c22-15-9-26-14-6-10(2-3-12(14)18-15)16(23)20-4-1-5-21-11(8-20)7-13(19-21)17(24)25/h2-3,6-7H,1,4-5,8-9H2,(H,18,22)(H,24,25)
• InChIKey: GCRPZEMPXKJJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-(3-oxo-2,4-dihydro-1,4-benzoxazine-7-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1646287
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.253833
• LogD (pH = 7.4): -3.3947296
• Log P: 0.056808695
• 摩尔折射率: 102.871 cm^3
• 极化性: 33.52749 Å^3
• 极化表面积: 113.76 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: 0.44
• LOG S: -2.17
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 2