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

• ChemBase编号: 590941
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CN1Cc2c(C1=O)cccn2)C
• InChI: InChI=1S/C15H17N3O2/c1-10(2)6-12-7-11(17-20-12)8-18-9-14-13(15(18)19)4-3-5-16-14/h3-5,7,10H,6,8-9H2,1-2H3
• InChIKey: MRXQXBVKRHESJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.962575
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5098413
• LogD (pH = 7.4): 1.5104194
• Log P: 1.5104269
• 摩尔折射率: 75.161 cm^3
• 极化性: 28.097364 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.29
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4