(E)-N'-(5-fluoro-2-formyl-1-methyl-1H-indol-3-yl)-N,N-dimethylmethanimidamide

• ChemBase编号: 36051
• 分子式: C13H14FN3O
• 平均质量: 247.2681632
• 单一同位素质量: 247.1120903
• SMILES: c1(ccc2n(c(c(c2c1)/N=C/N(C)C)C=O)C)F
• Canonical SMILES: O=Cc1c(/N=C/N(C)C)c2c(n1C)ccc(c2)F
• InChI: InChI=1S/C13H14FN3O/c1-16(2)8-15-13-10-6-9(14)4-5-11(10)17(3)12(13)7-18/h4-8H,1-3H3/b15-8+
• InChIKey: CICHPLOOSMTPSX-OVCLIPMQSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N'-(5-fluoro-2-formyl-1-methyl-1H-indol-3-yl)-N,N-dimethylmethanimidamide
• IUPAC传统名: (E)-N'-(5-fluoro-2-formyl-1-methylindol-3-yl)-N,N-dimethylmethanimidamide
• 别名: N'-(5-Fluoro-2-formyl-1-methyl-1H-indol-3-yl)-N,N-dimethylimidoformamide

登记号

• MDL号: MFCD12027471
• PubChem SID: 160999358
• PubChem CID: 25219858

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.017339237
• LogD (pH = 7.4): 1.0653838
• Log P: 1.6771672
• 摩尔折射率: 71.5735 cm^3
• 极化性: 26.218405 Å^3
• 极化表面积: 37.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false