[2-(2-chloro-6-methylphenoxy)ethyl]({[3-(morpholin-4-ylmethyl)phenyl]methyl})amine

• ChemBase编号: 710663
• 分子式: C21H27ClN2O2
• 平均质量: 374.90428
• 单一同位素质量: 374.17610579
• SMILES: c1(c(Cl)cccc1C)OCCNCc1cc(CN2CCOCC2)ccc1
• Canonical SMILES: Cc1cccc(c1OCCNCc1cccc(c1)CN1CCOCC1)Cl
• InChI: InChI=1S/C21H27ClN2O2/c1-17-4-2-7-20(22)21(17)26-11-8-23-15-18-5-3-6-19(14-18)16-24-9-12-25-13-10-24/h2-7,14,23H,8-13,15-16H2,1H3
• InChIKey: ZHIGYGOZGSOWTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-chloro-6-methylphenoxy)ethyl]({[3-(morpholin-4-ylmethyl)phenyl]methyl})amine
• IUPAC传统名: [2-(2-chloro-6-methylphenoxy)ethyl]({[3-(morpholin-4-ylmethyl)phenyl]methyl})amine
• 别名: 2-(2-chloro-6-methylphenoxy)-N-[3-(4-morpholinylmethyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48093355
• LogD (pH = 7.4): 2.1473594
• Log P: 4.0160065
• 摩尔折射率: 107.3214 cm^3
• 极化性: 41.99067 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.34
• LOG S: -4.63
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 8