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

• ChemBase编号: 582014
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1c(onc1)CC)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cnoc1CC
• InChI: InChI=1S/C17H20N4O4/c1-4-14-12(8-19-25-14)15(22)18-7-10-6-11-13(20-16(10)24-3)9-21(5-2)17(11)23/h6,8H,4-5,7,9H2,1-3H3,(H,18,22)
• InChIKey: PGHPGWSTFDLCMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.999048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56527543
• LogD (pH = 7.4): 0.5652768
• Log P: 0.5652778
• 摩尔折射率: 92.034 cm^3
• 极化性: 33.549923 Å^3
• 极化表面积: 97.56 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: 0.55
• LOG S: -2.18
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6