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

• ChemBase编号: 378384
• 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)Cc1onc(c1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)Cc1onc(c1)C
• InChI: InChI=1S/C17H20N4O4/c1-4-21-9-14-13(17(21)23)6-11(16(19-14)24-3)8-18-15(22)7-12-5-10(2)20-25-12/h5-6H,4,7-9H2,1-3H3,(H,18,22)
• InChIKey: YIIWETGVSKEHOG-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-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.841282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12527597
• LogD (pH = 7.4): -0.12526946
• Log P: -0.12526922
• 摩尔折射率: 90.8807 cm^3
• 极化性: 33.745525 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: -0.78
• LOG S: -2.35
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6