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

• ChemBase编号: 449169
• 分子式: C23H22FN3O4
• 平均质量: 423.4368832
• 单一同位素质量: 423.15943442
• SMILES: c12C(N(C(=O)CN3C(=O)OCC3)CCc1c1c([nH]2)cccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C23H22FN3O4/c1-30-14-6-7-17(18(24)12-14)22-21-16(15-4-2-3-5-19(15)25-21)8-9-27(22)20(28)13-26-10-11-31-23(26)29/h2-7,12,22,25H,8-11,13H2,1H3
• InChIKey: VULZTTNPDDKPSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-(2-fluoro-4-methoxyphenyl)-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-(2-fluoro-4-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[1-(2-fluoro-4-methoxyphenyl)-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: 15.177565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5356183
• LogD (pH = 7.4): 2.5356183
• Log P: 2.5356183
• 摩尔折射率: 111.4627 cm^3
• 极化性: 43.689255 Å^3
• 极化表面积: 74.87 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.62
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 3