2-({[4-(butan-2-yloxy)-3-chlorophenyl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl]amino)ethan-1-ol

• ChemBase编号: 634300
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: c1(n(ccn1)C)CN(Cc1cc(c(OC(CC)C)cc1)Cl)CCO
• Canonical SMILES: OCCN(Cc1nccn1C)Cc1ccc(c(c1)Cl)OC(CC)C
• InChI: InChI=1S/C18H26ClN3O2/c1-4-14(2)24-17-6-5-15(11-16(17)19)12-22(9-10-23)13-18-20-7-8-21(18)3/h5-8,11,14,23H,4,9-10,12-13H2,1-3H3
• InChIKey: WDBPURCCDZCOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(butan-2-yloxy)-3-chlorophenyl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl]amino)ethan-1-ol
• IUPAC传统名: 2-({[3-chloro-4-(sec-butoxy)phenyl]methyl}[(1-methylimidazol-2-yl)methyl]amino)ethanol
• 别名: 2-{(4-sec-butoxy-3-chlorobenzyl)[(1-methyl-1H-imidazol-2-yl)methyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.591787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8640906
• LogD (pH = 7.4): 2.8193326
• Log P: 2.869665
• 摩尔折射率: 97.6435 cm^3
• 极化性: 37.933647 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.26
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 9