2-(2-hydroxyethyl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-oxopiperazine-1-carboxamide

• ChemBase编号: 623155
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)Nc1ccccc1OCC(=C)C
• InChI: InChI=1S/C17H23N3O4/c1-12(2)11-24-15-6-4-3-5-13(15)19-17(23)20-9-8-18-16(22)14(20)7-10-21/h3-6,14,21H,1,7-11H2,2H3,(H,18,22)(H,19,23)
• InChIKey: ZEBFKFLJZSWTDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-(2-hydroxyethyl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-oxopiperazine-1-carboxamide
• 别名: 2-(2-hydroxyethyl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8034115
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.44670823
• LogD (pH = 7.4): 0.44669217
• Log P: 0.44670844
• 摩尔折射率: 91.0365 cm^3
• 极化性: 34.487835 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.34
• LOG S: -2.65
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6