2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl]amino)ethan-1-ol

• ChemBase编号: 610535
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(n(ccn1)C)CN(Cc1c(c(c(cc1C)C)CO)C)CCO
• Canonical SMILES: OCCN(Cc1c(C)cc(c(c1C)CO)C)Cc1nccn1C
• InChI: InChI=1S/C18H27N3O2/c1-13-9-14(2)17(12-23)15(3)16(13)10-21(7-8-22)11-18-19-5-6-20(18)4/h5-6,9,22-23H,7-8,10-12H2,1-4H3
• InChIKey: UQXNGZGCQLIZAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl]amino)ethan-1-ol
• IUPAC传统名: 2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}[(1-methylimidazol-2-yl)methyl]amino)ethanol
• 别名: 2-{[3-(hydroxymethyl)-2,4,6-trimethylbenzyl][(1-methyl-1H-imidazol-2-yl)methyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 14.95307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5757826
• LogD (pH = 7.4): 1.7772459
• Log P: 1.9003006
• 摩尔折射率: 94.6236 cm^3
• 极化性: 35.752205 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -1.64
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 7