[5-({1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 465000
• 分子式: C24H21F3N2O2
• 平均质量: 426.4309496
• 单一同位素质量: 426.15551258
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C24H21F3N2O2/c25-24(26,27)16-5-3-4-15(12-16)23-22-20(19-6-1-2-7-21(19)28-22)10-11-29(23)13-17-8-9-18(14-30)31-17/h1-9,12,23,28,30H,10-11,13-14H2
• InChIKey: XVFZTSLFEDEOSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)furan-2-yl]methanol
• 别名: [5-({1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.72476
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3738155
• LogD (pH = 7.4): 4.569588
• Log P: 4.572754
• 摩尔折射率: 112.8277 cm^3
• 极化性: 43.037857 Å^3
• 极化表面积: 52.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.6
• LOG S: -5.91
• 极化表面积: 52.4 Å^2
• 可自由旋转的化学键: 4