[(5-chloro-2,4-dimethoxyphenyl)methyl][(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

• ChemBase编号: 343352
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: c1(n(ccn1)CC)CN(Cc1c(cc(c(c1)Cl)OC)OC)C
• Canonical SMILES: COc1cc(OC)c(cc1CN(Cc1nccn1CC)C)Cl
• InChI: InChI=1S/C16H22ClN3O2/c1-5-20-7-6-18-16(20)11-19(2)10-12-8-13(17)15(22-4)9-14(12)21-3/h6-9H,5,10-11H2,1-4H3
• InChIKey: NOGKCFQXWGSJSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2,4-dimethoxyphenyl)methyl][(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: [(5-chloro-2,4-dimethoxyphenyl)methyl][(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: (5-chloro-2,4-dimethoxybenzyl)[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7252337
• LogD (pH = 7.4): 2.4358058
• Log P: 2.4629984
• 摩尔折射率: 88.8716 cm^3
• 极化性: 34.307056 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 2.82
• LOG S: -2.96
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7