N-[2-(2,4-dimethylphenoxy)ethyl]-2-(4-ethylpiperazin-1-yl)-N-methylacetamide

• ChemBase编号: 534386
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(CN1CCN(CC1)CC)N(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N(CCOc1ccc(cc1C)C)C
• InChI: InChI=1S/C19H31N3O2/c1-5-21-8-10-22(11-9-21)15-19(23)20(4)12-13-24-18-7-6-16(2)14-17(18)3/h6-7,14H,5,8-13,15H2,1-4H3
• InChIKey: NHFHPPPZWCDRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dimethylphenoxy)ethyl]-2-(4-ethylpiperazin-1-yl)-N-methylacetamide
• IUPAC传统名: N-[2-(2,4-dimethylphenoxy)ethyl]-2-(4-ethylpiperazin-1-yl)-N-methylacetamide
• 别名: N-[2-(2,4-dimethylphenoxy)ethyl]-2-(4-ethylpiperazin-1-yl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18306911
• LogD (pH = 7.4): 1.5663388
• Log P: 2.1833823
• 摩尔折射率: 99.1216 cm^3
• 极化性: 38.32686 Å^3
• 极化表面积: 36.02 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: 2.87
• LOG S: -4.09
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7