N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 564749
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CN1C(=O)OCC1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)CN1CCOC1=O
• InChI: InChI=1S/C16H20N4O5/c1-3-19-8-12-11(15(19)22)6-10(14(18-12)24-2)7-17-13(21)9-20-4-5-25-16(20)23/h6H,3-5,7-9H2,1-2H3,(H,17,21)
• InChIKey: GPWCSZIDFSLQAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.888673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80936867
• LogD (pH = 7.4): -0.8093669
• Log P: -0.8093667
• 摩尔折射率: 87.6026 cm^3
• 极化性: 33.167824 Å^3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.26
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 6