[(5-chloro-2-methoxyphenyl)methyl](ethyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine

• ChemBase编号: 651676
• 分子式: C15H20ClN3O
• 平均质量: 293.7918
• 单一同位素质量: 293.12948996
• SMILES: n1c(c[nH]c1C)CN(Cc1c(ccc(c1)Cl)OC)CC
• Canonical SMILES: CCN(Cc1cc(Cl)ccc1OC)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C15H20ClN3O/c1-4-19(10-14-8-17-11(2)18-14)9-12-7-13(16)5-6-15(12)20-3/h5-8H,4,9-10H2,1-3H3,(H,17,18)
• InChIKey: KPCJLSSZPTYWPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2-methoxyphenyl)methyl](ethyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine
• IUPAC传统名: [(5-chloro-2-methoxyphenyl)methyl](ethyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine
• 别名: (5-chloro-2-methoxybenzyl)ethyl[(2-methyl-1H-imidazol-4-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 13.442459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1625295
• LogD (pH = 7.4): 2.3743768
• Log P: 2.5283637
• 摩尔折射率: 82.1032 cm^3
• 极化性: 31.761404 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 3.14
• LOG S: -3.02
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6