2-[2-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)phenoxy]acetamide

• ChemBase编号: 772348
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)Cc1c(OCC(=O)N)cccc1
• Canonical SMILES: NC(=O)COc1ccccc1CN1CCc2c(C1)c1cc(F)ccc1[nH]2
• InChI: InChI=1S/C20H20FN3O2/c21-14-5-6-17-15(9-14)16-11-24(8-7-18(16)23-17)10-13-3-1-2-4-19(13)26-12-20(22)25/h1-6,9,23H,7-8,10-12H2,(H2,22,25)
• InChIKey: VOSIGNVQOKUQED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[2-({8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)phenoxy]acetamide
• 别名: 2-{2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.569981
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1483983
• LogD (pH = 7.4): 2.0809817
• Log P: 2.1251373
• 摩尔折射率: 98.1837 cm^3
• 极化性: 38.416634 Å^3
• 极化表面积: 71.35 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: 2.1
• LOG S: -3.57
• 极化表面积: 71.35 Å^2
• 可自由旋转的化学键: 5