N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 546753
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: c12n(nc(c1)CNC(=O)CN1C(=O)OCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(CN1CCOC1=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C18H25N5O4/c24-16(12-22-7-8-27-18(22)26)19-10-14-9-15-11-21(5-2-6-23(15)20-14)17(25)13-3-1-4-13/h9,13H,1-8,10-12H2,(H,19,24)
• InChIKey: FNMYGVKLIBEZRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.353699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8055849
• LogD (pH = 7.4): -0.8055571
• Log P: -0.80555624
• 摩尔折射率: 107.2992 cm^3
• 极化性: 37.003582 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.09
• LOG S: -2.32
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5