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

• ChemBase编号: 541269
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1ncoc1CC)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ncoc1CC)C1CCCC1
• InChI: InChI=1S/C20H24N4O4/c1-3-16-17(22-11-28-16)18(25)21-9-12-8-14-15(23-19(12)27-2)10-24(20(14)26)13-6-4-5-7-13/h8,11,13H,3-7,9-10H2,1-2H3,(H,21,25)
• InChIKey: UVLAAOUPXZYOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5-ethyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5-ethyl-1,3-oxazole-4-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-5-ethyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.721494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5263661
• LogD (pH = 7.4): 1.5263678
• Log P: 1.526368
• 摩尔折射率: 102.594 cm^3
• 极化性: 38.32226 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: 1.34
• LOG S: -3.15
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6