6-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 336540
• 分子式: C17H14N4O2
• 平均质量: 306.31866
• 单一同位素质量: 306.11167571
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C17H14N4O2/c1-11-19-16(20-23-11)13-6-4-12(5-7-13)9-21-10-15-14(17(21)22)3-2-8-18-15/h2-8H,9-10H2,1H3
• InChIKey: HXMOIJLHMVQVIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.968621
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0140088
• LogD (pH = 7.4): 2.01459
• Log P: 2.0145977
• 摩尔折射率: 95.8858 cm^3
• 极化性: 31.959524 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.55
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3