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

• ChemBase编号: 359540
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(=O)c1ccccc1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C19H19N3O4/c1-3-22-11-15-14(19(22)25)9-13(18(21-15)26-2)10-20-17(24)16(23)12-7-5-4-6-8-12/h4-9H,3,10-11H2,1-2H3,(H,20,24)
• InChIKey: MSHVJZAMCBPDQS-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-oxo-2-phenylacetamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-oxo-2-phenylacetamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-oxo-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.820858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3383054
• LogD (pH = 7.4): 1.3382928
• Log P: 1.3383075
• 摩尔折射率: 95.8598 cm^3
• 极化性: 35.98658 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.59
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6