1-[4-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)phenyl]ethan-1-one

• ChemBase编号: 770219
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: c1(c(ccc(c1)C)OCCN(Cc1ccc(C(=O)C)cc1)C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)C)CCOc1ccc(cc1C)C
• InChI: InChI=1S/C20H25NO2/c1-15-5-10-20(16(2)13-15)23-12-11-21(4)14-18-6-8-19(9-7-18)17(3)22/h5-10,13H,11-12,14H2,1-4H3
• InChIKey: SEZDXSGOWDMHJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)phenyl]ethanone
• 别名: 1-(4-{[[2-(2,4-dimethylphenoxy)ethyl](methyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.086918
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9040649
• LogD (pH = 7.4): 3.6254752
• Log P: 4.1431823
• 摩尔折射率: 95.6381 cm^3
• 极化性: 36.780247 Å^3
• 极化表面积: 29.54 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: 3
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.27
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7