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

• ChemBase编号: 605238
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1c2OCCc2ccc1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C20H21N3O4/c1-3-23-11-16-15(20(23)25)9-13(19(22-16)26-2)10-21-18(24)14-6-4-5-12-7-8-27-17(12)14/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,21,24)
• InChIKey: IVEKVNXBWQKMLF-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-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.705835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3608639
• LogD (pH = 7.4): 1.3608657
• Log P: 1.360866
• 摩尔折射率: 100.6911 cm^3
• 极化性: 37.438538 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.99
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5