5-methyl-4-(7-methyl-4-oxo-4H-chromene-2-carbonyl)-1-phenylpiperazin-2-one

• ChemBase编号: 510055
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: N1(C(=O)c2cc(=O)c3c(o2)cc(cc3)C)CC(=O)N(CC1C)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)oc(cc2=O)C(=O)N1CC(=O)N(CC1C)c1ccccc1
• InChI: InChI=1S/C22H20N2O4/c1-14-8-9-17-18(25)11-20(28-19(17)10-14)22(27)23-13-21(26)24(12-15(23)2)16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3
• InChIKey: ZFLRNCWEDPRMMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(7-methyl-4-oxo-4H-chromene-2-carbonyl)-1-phenylpiperazin-2-one
• IUPAC传统名: 5-methyl-4-(7-methyl-4-oxochromene-2-carbonyl)-1-phenylpiperazin-2-one
• 别名: 5-methyl-4-[(7-methyl-4-oxo-4H-chromen-2-yl)carbonyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.943422
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4723394
• LogD (pH = 7.4): 2.4723392
• Log P: 2.4723394
• 摩尔折射率: 105.1778 cm^3
• 极化性: 39.700737 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: 2.14
• LOG S: -3.77
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 2