6-[1-(2,6-dimethylphenoxy)propan-2-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 391714
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: C1(=O)N(Cc2c1cccn2)C(COc1c(cccc1C)C)C
• Canonical SMILES: CC(N1Cc2c(C1=O)cccn2)COc1c(C)cccc1C
• InChI: InChI=1S/C18H20N2O2/c1-12-6-4-7-13(2)17(12)22-11-14(3)20-10-16-15(18(20)21)8-5-9-19-16/h4-9,14H,10-11H2,1-3H3
• InChIKey: KNVKVTBWMFDGLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.96606
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9731474
• LogD (pH = 7.4): 2.9737248
• Log P: 2.9737325
• 摩尔折射率: 85.8587 cm^3
• 极化性: 32.697395 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.04
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4