benzyl N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]carbamate

• ChemBase编号: 237734
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1c([nH]c(c1C)C)CNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NCc1[nH]c(c(n1)C)C)OCc1ccccc1
• InChI: InChI=1S/C14H17N3O2/c1-10-11(2)17-13(16-10)8-15-14(18)19-9-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: MUCJXSQZNVQJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]carbamate
• IUPAC传统名: benzyl N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]carbamate
• 别名: benzyl N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]carbamate

登记号

• MDL号: MFCD22375251
• PubChem SID: 164293644
• PubChem CID: 71755994

理论计算性质

• Acid pKa: 13.70829
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.58230984
• LogD (pH = 7.4): 1.4917043
• Log P: 1.547253
• 摩尔折射率: 72.2344 cm^3
• 极化性: 27.688784 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.415

产品相关信息

• 纯度: 95%