1-ethyl-3-methyl-4-(4-oxo-4H-chromene-2-carbonyl)piperazin-2-one

• ChemBase编号: 574500
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: N1(C(=O)c2cc(=O)c3c(o2)cccc3)C(C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C17H18N2O4/c1-3-18-8-9-19(11(2)16(18)21)17(22)15-10-13(20)12-6-4-5-7-14(12)23-15/h4-7,10-11H,3,8-9H2,1-2H3
• InChIKey: CIBKWYDSLGWUOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-4-(4-oxo-4H-chromene-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-ethyl-3-methyl-4-(4-oxochromene-2-carbonyl)piperazin-2-one
• 别名: 1-ethyl-3-methyl-4-[(4-oxo-4H-chromen-2-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.063832
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8099566
• LogD (pH = 7.4): 0.8099566
• Log P: 0.80995667
• 摩尔折射率: 85.1827 cm^3
• 极化性: 32.065475 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.85
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 2