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

• ChemBase编号: 697296
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: N1(C(=O)c2c(C1)nccc2)CC1c2c(CCO1)cccc2
• Canonical SMILES: O=C1N(CC2OCCc3c2cccc3)Cc2c1cccn2
• InChI: InChI=1S/C17H16N2O2/c20-17-14-6-3-8-18-15(14)10-19(17)11-16-13-5-2-1-4-12(13)7-9-21-16/h1-6,8,16H,7,9-11H2
• InChIKey: ZHSHPSYEDRZUOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.975498
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6628307
• LogD (pH = 7.4): 1.6634107
• Log P: 1.6634182
• 摩尔折射率: 79.4412 cm^3
• 极化性: 30.211302 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.38
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2