N-{[5-(2-methylpropyl)-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: 443600
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c12n(nc(c1)CNC(=O)CN1C(=O)OCC1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CN1CCOC1=O)C
• InChI: InChI=1S/C17H27N5O3/c1-13(2)10-20-4-3-5-22-15(11-20)8-14(19-22)9-18-16(23)12-21-6-7-25-17(21)24/h8,13H,3-7,9-12H2,1-2H3,(H,18,23)
• InChIKey: SRFFZUVPBIWTFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-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-(2-methylpropyl)-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-isobutyl-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

Provided by Chembridge

• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.94

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.629335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.877333
• LogD (pH = 7.4): -1.1239343
• Log P: -0.012512316
• 摩尔折射率: 104.772 cm^3
• 极化性: 36.06095 Å^3
• 极化表面积: 79.7 Å^2