N-[(2-ethoxyphenyl)methyl]-N-ethyl-2-(4-ethylpiperazin-1-yl)acetamide

• ChemBase编号: 722958
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(N(Cc1c(OCC)cccc1)CC)CN1CCN(CC1)CC
• Canonical SMILES: CCOc1ccccc1CN(C(=O)CN1CCN(CC1)CC)CC
• InChI: InChI=1S/C19H31N3O2/c1-4-20-11-13-21(14-12-20)16-19(23)22(5-2)15-17-9-7-8-10-18(17)24-6-3/h7-10H,4-6,11-16H2,1-3H3
• InChIKey: SXPXUOZRTRJOPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-2-(4-ethylpiperazin-1-yl)acetamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-2-(4-ethylpiperazin-1-yl)acetamide
• 别名: N-(2-ethoxybenzyl)-N-ethyl-2-(4-ethylpiperazin-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5749132
• LogD (pH = 7.4): 1.1747419
• Log P: 1.7929076
• 摩尔折射率: 99.06 cm^3
• 极化性: 38.477955 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.15
• LOG S: -3.47
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8