N-(4-{[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)acetamide

• ChemBase编号: 437822
• 分子式: C26H23F2N3O
• 平均质量: 431.4771264
• 单一同位素质量: 431.18091881
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(ccc(c1)F)F)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCc2c(C1c1cc(F)ccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C26H23F2N3O/c1-16(32)29-19-9-6-17(7-10-19)15-31-13-12-21-20-4-2-3-5-24(20)30-25(21)26(31)22-14-18(27)8-11-23(22)28/h2-11,14,26,30H,12-13,15H2,1H3,(H,29,32)
• InChIKey: UCIWLRAQAFZJPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.349813
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.8109484
• LogD (pH = 7.4): 5.0020494
• Log P: 5.0051217
• 摩尔折射率: 123.0655 cm^3
• 极化性: 46.967907 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.88
• LOG S: -6.16
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4