1-(3-methoxyphenyl)-6-methyl-4-[(4-oxo-4H-chromen-3-yl)methyl]piperazin-2-one

• ChemBase编号: 374591
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(=O)N(c2cc(OC)ccc2)C(C1)C
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C22H22N2O4/c1-15-11-23(12-16-14-28-20-9-4-3-8-19(20)22(16)26)13-21(25)24(15)17-6-5-7-18(10-17)27-2/h3-10,14-15H,11-13H2,1-2H3
• InChIKey: MDDWQUVFOZGMOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-6-methyl-4-[(4-oxo-4H-chromen-3-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-6-methyl-4-[(4-oxochromen-3-yl)methyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-6-methyl-4-[(4-oxo-4H-chromen-3-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.505024
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2762666
• LogD (pH = 7.4): 2.355625
• Log P: 2.3567364
• 摩尔折射率: 105.5375 cm^3
• 极化性: 40.765053 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -2.11
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3