6-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 598593
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: N1(C(=O)c2c(C1)nccc2)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)N1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C17H16N2O3/c1-21-15-6-2-4-11-8-12(10-22-16(11)15)19-9-14-13(17(19)20)5-3-7-18-14/h2-7,12H,8-10H2,1H3
• InChIKey: MAVVHNXXQDYAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.963824
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4717141
• LogD (pH = 7.4): 1.4722915
• Log P: 1.472299
• 摩尔折射率: 80.8005 cm^3
• 极化性: 30.967136 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.79
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2