1-[5-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)-1-methyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase编号: 824362
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: c1(cn(c(c1)CN(Cc1[nH]c2c(c1)cc(cc2)F)C)C)C(=O)C
• Canonical SMILES: CN(Cc1cc(cn1C)C(=O)C)Cc1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H20FN3O/c1-12(23)14-8-17(22(3)9-14)11-21(2)10-16-7-13-6-15(19)4-5-18(13)20-16/h4-9,20H,10-11H2,1-3H3
• InChIKey: OBXDSOFMPVGTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)-1-methyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 1-[5-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)-1-methylpyrrol-3-yl]ethanone
• 别名: 1-(5-{[[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.506479
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0716732
• LogD (pH = 7.4): 2.4360354
• Log P: 2.5817895
• 摩尔折射率: 90.3295 cm^3
• 极化性: 35.02849 Å^3
• 极化表面积: 41.03 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: 2
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.48
• 极化表面积: 41.03 Å^2
• 可自由旋转的化学键: 5