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

• ChemBase编号: 764306
• 分子式: C18H18N4O5
• 平均质量: 370.35932
• 单一同位素质量: 370.1277197
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1cc3NC(=O)COc3cc1)CCC2)C(=O)O
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C18H18N4O5/c23-16-10-27-15-3-2-11(6-13(15)19-16)7-17(24)21-4-1-5-22-12(9-21)8-14(20-22)18(25)26/h2-3,6,8H,1,4-5,7,9-10H2,(H,19,23)(H,25,26)
• InChIKey: YUJCDQVKHMYQSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.2736664
• LogD (pH = 7.4): -3.4145455
• Log P: 0.036974076
• 摩尔折射率: 106.9224 cm^3
• 极化性: 35.553825 Å^3
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.1646168
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: 1.28
• LOG S: -2.99
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6