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

• ChemBase编号: 607638
• 分子式: C15H20ClN3O
• 平均质量: 293.7918
• 单一同位素质量: 293.12948996
• SMILES: c1(n(ccn1)C)CN(Cc1c(ccc(c1)Cl)OC)CC
• Canonical SMILES: CCN(Cc1nccn1C)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C15H20ClN3O/c1-4-19(11-15-17-7-8-18(15)2)10-12-9-13(16)5-6-14(12)20-3/h5-9H,4,10-11H2,1-3H3
• InChIKey: OVOZKVAVKROLGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7765335
• LogD (pH = 7.4): 2.580245
• Log P: 2.6206696
• 摩尔折射率: 82.4084 cm^3
• 极化性: 31.758717 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 2.89
• LOG S: -2.8
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6