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

• ChemBase编号: 698522
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1noc(c1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1noc(c1)C)C1CCCC1
• InChI: InChI=1S/C19H22N4O4/c1-11-7-15(22-27-11)17(24)20-9-12-8-14-16(21-18(12)26-2)10-23(19(14)25)13-5-3-4-6-13/h7-8,13H,3-6,9-10H2,1-2H3,(H,20,24)
• InChIKey: DTWQRVMVHCVONK-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-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.259284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4264976
• LogD (pH = 7.4): 1.4264944
• Log P: 1.4264996
• 摩尔折射率: 98.8026 cm^3
• 极化性: 36.496986 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.56
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5