3-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 428821
• 分子式: C26H21FN2O3
• 平均质量: 428.4549432
• 单一同位素质量: 428.15362076
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2c(F)cccc2)c2c(oc1)CCCC2=O
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C26H21FN2O3/c27-19-8-3-1-7-17(19)25-24-16(15-6-2-4-9-20(15)28-24)12-13-29(25)26(31)18-14-32-22-11-5-10-21(30)23(18)22/h1-4,6-9,14,25,28H,5,10-13H2
• InChIKey: PDCFMNQCSGHGGL-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]indole-2-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[1-(2-fluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 14.801254
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.193523
• LogD (pH = 7.4): 4.193523
• Log P: 4.193523
• 摩尔折射率: 119.1288 cm^3
• 极化性: 45.547405 Å^3
• 极化表面积: 66.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.96
• 极化表面积: 66.31 Å^2
• 可自由旋转的化学键: 2