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

• ChemBase编号: 36050
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(ccc2n(c(c(c2c1)/N=C/N(C)C)C=O)C)OC
• Canonical SMILES: O=Cc1c(/N=C/N(C)C)c2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C14H17N3O2/c1-16(2)9-15-14-11-7-10(19-4)5-6-12(11)17(3)13(14)8-18/h5-9H,1-4H3/b15-9+
• InChIKey: GQVFHMNVNUYXEO-OQLLNIDSSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12027470
• PubChem SID: 160999357
• PubChem CID: 25219857

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34068716
• LogD (pH = 7.4): 0.65992284
• Log P: 1.376794
• 摩尔折射率: 77.8203 cm^3
• 极化性: 29.083647 Å^3
• 极化表面积: 46.83 Å^2
• 可自由旋转的化学键: 3
• 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