2-{[(4-methyl-1H-imidazol-5-yl)methyl][(2-methylphenyl)methyl]amino}ethan-1-ol

• ChemBase编号: 640939
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c1(c(nc[nH]1)C)CN(Cc1c(C)cccc1)CCO
• Canonical SMILES: OCCN(Cc1[nH]cnc1C)Cc1ccccc1C
• InChI: InChI=1S/C15H21N3O/c1-12-5-3-4-6-14(12)9-18(7-8-19)10-15-13(2)16-11-17-15/h3-6,11,19H,7-10H2,1-2H3,(H,16,17)
• InChIKey: KFXLCPVTTAEMFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-methyl-1H-imidazol-5-yl)methyl][(2-methylphenyl)methyl]amino}ethan-1-ol
• IUPAC传统名: 2-{[(5-methyl-3H-imidazol-4-yl)methyl][(2-methylphenyl)methyl]amino}ethanol
• 别名: 2-{(2-methylbenzyl)[(4-methyl-1H-imidazol-5-yl)methyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 14.042933
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.81259406
• LogD (pH = 7.4): 0.9134803
• Log P: 1.3953364
• 摩尔折射率: 77.9706 cm^3
• 极化性: 29.77804 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -1.51
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6