3-(2-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-methylphenyl)-1,3-oxazolidin-2-one

• ChemBase编号: 369599
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(c2c(c3c4c(nc(c3)NCCOC)[nH]cc4)cc(cc2)C)C(=O)OCC1
• Canonical SMILES: COCCNc1cc(c2cc(C)ccc2N2CCOC2=O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H22N4O3/c1-13-3-4-17(24-8-10-27-20(24)25)16(11-13)15-12-18(21-7-9-26-2)23-19-14(15)5-6-22-19/h3-6,11-12H,7-10H2,1-2H3,(H2,21,22,23)
• InChIKey: JXABSNSLDOTBOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-methylphenyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-methylphenyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-methylphenyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.0258465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5072823
• LogD (pH = 7.4): 2.9421127
• Log P: 2.952247
• 摩尔折射率: 104.3019 cm^3
• 极化性: 40.72123 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.36
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6