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

• ChemBase编号: 636793
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(=O)c1occc1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)C(=O)c1ccco1
• InChI: InChI=1S/C17H17N3O5/c1-3-20-9-12-11(17(20)23)7-10(16(19-12)24-2)8-18-15(22)14(21)13-5-4-6-25-13/h4-7H,3,8-9H2,1-2H3,(H,18,22)
• InChIKey: RDDKTWGUUVYPQD-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-(furan-2-yl)-2-oxoacetamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(furan-2-yl)-2-oxoacetamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(2-furyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.201893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3985514
• LogD (pH = 7.4): 0.39849335
• Log P: 0.39855412
• 摩尔折射率: 88.2507 cm^3
• 极化性: 32.948006 Å^3
• 极化表面积: 101.74 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: -0.26
• LOG S: -2.79
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 6