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

• ChemBase编号: 764783
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1oc2c(c1)cccc2C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C21H21N3O4/c1-4-24-11-16-15(21(24)26)8-14(20(23-16)27-3)10-22-19(25)17-9-13-7-5-6-12(2)18(13)28-17/h5-9H,4,10-11H2,1-3H3,(H,22,25)
• InChIKey: NWBFFCVDGSPFSO-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)-7-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-7-methyl-1-benzofuran-2-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-7-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.893414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0711927
• LogD (pH = 7.4): 2.0711944
• Log P: 2.0711946
• 摩尔折射率: 104.6781 cm^3
• 极化性: 40.001205 Å^3
• 极化表面积: 84.67 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: 2.79
• LOG S: -4.35
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5