1-(2-imino-3-methyl-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-3,3-dimethylbutan-2-one

• ChemBase编号: 310817
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: n1(c(=N)n(c2c1cccc2)C)CC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Cn1c(=N)n(c2c1cccc2)C
• InChI: InChI=1S/C14H19N3O/c1-14(2,3)12(18)9-17-11-8-6-5-7-10(11)16(4)13(17)15/h5-8,15H,9H2,1-4H3
• InChIKey: AXGOFAWLPKTGJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-imino-3-methyl-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-3,3-dimethylbutan-2-one
• IUPAC传统名: 1-(2-imino-3-methyl-1,3-benzodiazol-1-yl)-3,3-dimethylbutan-2-one
• 别名: 1-(2-imino-3-methyl-2,3-dihydro-1H-benzimidazol-1-yl)-3,3-dimethylbutan-2-one

登记号

• CAS号: 487006-10-0
• MDL号: MFCD01051303

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40229335
• LogD (pH = 7.4): 0.83044267
• Log P: 2.808415
• 摩尔折射率: 84.2745 cm^3
• 极化性: 27.387278 Å^3
• 极化表面积: 47.4 Å^2