2-{4-[(2-ethyl-4-methyl-3-oxopiperazin-1-yl)methyl]-2-methoxyphenoxy}acetamide

• ChemBase编号: 442093
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C1(=O)C(N(Cc2cc(c(OCC(=O)N)cc2)OC)CCN1C)CC
• Canonical SMILES: CCC1N(CCN(C1=O)C)Cc1ccc(c(c1)OC)OCC(=O)N
• InChI: InChI=1S/C17H25N3O4/c1-4-13-17(22)19(2)7-8-20(13)10-12-5-6-14(15(9-12)23-3)24-11-16(18)21/h5-6,9,13H,4,7-8,10-11H2,1-3H3,(H2,18,21)
• InChIKey: OHNFCNQBHJGSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-ethyl-4-methyl-3-oxopiperazin-1-yl)methyl]-2-methoxyphenoxy}acetamide
• IUPAC传统名: 2-{4-[(2-ethyl-4-methyl-3-oxopiperazin-1-yl)methyl]-2-methoxyphenoxy}acetamide
• 别名: 2-{4-[(2-ethyl-4-methyl-3-oxopiperazin-1-yl)methyl]-2-methoxyphenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.160984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5325914
• LogD (pH = 7.4): 0.2771419
• Log P: 0.30849525
• 摩尔折射率: 90.183 cm^3
• 极化性: 35.17666 Å^3
• 极化表面积: 85.1 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.14
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 7