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

• ChemBase编号: 660023
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1noc(c1)C(C)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C18H22N4O4/c1-5-22-9-14-12(18(22)24)6-11(17(20-14)25-4)8-19-16(23)13-7-15(10(2)3)26-21-13/h6-7,10H,5,8-9H2,1-4H3,(H,19,23)
• InChIKey: RDYYUWLMEMNAJJ-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)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-5-isopropylisoxazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.39
• 极化表面积: 97.56 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.229318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3160989
• LogD (pH = 7.4): 1.3160952
• Log P: 1.316101
• 摩尔折射率: 96.1336 cm^3
• 极化性: 35.379856 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6