2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(2-hydroxyethyl)-N-methyl-2-phenylacetamide

• ChemBase编号: 669216
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N(CCO)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N(CCO)C)c1ccccc1
• InChI: InChI=1S/C19H27N3O4/c1-3-4-10-21-11-12-22(19(26)18(21)25)16(15-8-6-5-7-9-15)17(24)20(2)13-14-23/h5-9,16,23H,3-4,10-14H2,1-2H3
• InChIKey: OGGKMQGMQWRIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(2-hydroxyethyl)-N-methyl-2-phenylacetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(2-hydroxyethyl)-N-methyl-2-phenylacetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(2-hydroxyethyl)-N-methyl-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.574751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53416175
• LogD (pH = 7.4): 0.53416175
• Log P: 0.53416175
• 摩尔折射率: 97.9248 cm^3
• 极化性: 37.81277 Å^3
• 极化表面积: 81.16 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: 0.27
• LOG S: -2.74
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 8