3-{2-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 745744
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c12C(N(C(=O)CN3C(=O)OCC3)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C22H22N4O3/c1-14-5-4-8-18(23-14)21-20-16(15-6-2-3-7-17(15)24-20)9-10-26(21)19(27)13-25-11-12-29-22(25)28/h2-8,21,24H,9-13H2,1H3
• InChIKey: HHCUADUIXZSAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.143803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6697801
• LogD (pH = 7.4): 1.6975801
• Log P: 1.6979465
• 摩尔折射率: 106.7706 cm^3
• 极化性: 42.363346 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.79
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3