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

• ChemBase编号: 742085
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)CC
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)NCc1cc2c(nc1OC)CN(C2=O)CC
• InChI: InChI=1S/C18H22N4O4/c1-5-14-20-10(3)15(26-14)16(23)19-8-11-7-12-13(21-17(11)25-4)9-22(6-2)18(12)24/h7H,5-6,8-9H2,1-4H3,(H,19,23)
• InChIKey: WCGLARMFCFSWPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.576616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2955093
• LogD (pH = 7.4): 0.29551166
• Log P: 0.29551196
• 摩尔折射率: 95.1643 cm^3
• 极化性: 35.304264 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: 0.06
• LOG S: -3.17
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6