2-(4-{[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 599465
• 分子式: C26H24F2N2O2
• 平均质量: 434.4777664
• 单一同位素质量: 434.18058446
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(ccc(c1)F)F)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCc2c(C1c1cc(F)ccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C26H24F2N2O2/c27-18-7-10-23(28)22(15-18)26-25-21(20-3-1-2-4-24(20)29-25)11-12-30(26)16-17-5-8-19(9-6-17)32-14-13-31/h1-10,15,26,29,31H,11-14,16H2
• InChIKey: AQHBIQRUAWQIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethanol
• 别名: 2-(4-{[1-(2,5-difluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.073579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.7588453
• LogD (pH = 7.4): 4.917195
• Log P: 4.919638
• 摩尔折射率: 120.958 cm^3
• 极化性: 47.067017 Å^3
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.91
• LOG S: -5.45
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 6