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

• ChemBase编号: 410964
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1(OCCCC1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)C1(C)CCCCO1
• InChI: InChI=1S/C18H25N3O4/c1-4-21-11-14-13(16(21)22)9-12(15(20-14)24-3)10-19-17(23)18(2)7-5-6-8-25-18/h9H,4-8,10-11H2,1-3H3,(H,19,23)
• InChIKey: BIVWQCSAZWJTJI-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-methyloxane-2-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-methyloxane-2-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-methyltetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.251826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9454391
• LogD (pH = 7.4): 0.9454405
• Log P: 0.945441
• 摩尔折射率: 93.3018 cm^3
• 极化性: 35.533283 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.15
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5