6-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 520041
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: N1(C(=O)c2c(C1)nccc2)CC(COc1c(cc(cc1)C)C)O
• Canonical SMILES: OC(CN1Cc2c(C1=O)cccn2)COc1ccc(cc1C)C
• InChI: InChI=1S/C18H20N2O3/c1-12-5-6-17(13(2)8-12)23-11-14(21)9-20-10-16-15(18(20)22)4-3-7-19-16/h3-8,14,21H,9-11H2,1-2H3
• InChIKey: FMFVIMSGFPDCEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.71462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9262348
• LogD (pH = 7.4): 1.9268148
• Log P: 1.9268224
• 摩尔折射率: 87.4024 cm^3
• 极化性: 33.32273 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.17
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5