3-{[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 452021
• 分子式: C27H22FN3O
• 平均质量: 423.4814832
• 单一同位素质量: 423.17469056
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(F)cccc1)Cc1c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C27H22FN3O/c28-22-10-4-2-9-21(22)26-25-20(19-8-3-6-12-24(19)29-25)13-14-31(26)16-18-15-17-7-1-5-11-23(17)30-27(18)32/h1-12,15,26,29H,13-14,16H2,(H,30,32)
• InChIKey: ILPWHOJWGPNOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-quinolin-2-one
• 别名: 3-{[1-(2-fluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.554621
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.643019
• LogD (pH = 7.4): 5.119533
• Log P: 5.130735
• 摩尔折射率: 126.5232 cm^3
• 极化性: 48.29667 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.39
• LOG S: -5.66
• 极化表面积: 51.89 Å^2
• 可自由旋转的化学键: 3