4-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperazin-2-one

• ChemBase编号: 365073
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CC(=O)NCC1)c1c(C)cccc1
• Canonical SMILES: O=C1NCCN(C1)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C22H21N3O3/c1-14-4-2-3-5-17(14)22-16(11-25-7-6-23-21(26)12-25)8-15-9-19-20(28-13-27-19)10-18(15)24-22/h2-5,8-10H,6-7,11-13H2,1H3,(H,23,26)
• InChIKey: GMYWYFNYVMRTJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperazin-2-one
• 别名: 4-{[6-(2-methylphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.035933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.049716
• LogD (pH = 7.4): 2.9273024
• Log P: 2.9652195
• 摩尔折射率: 104.9288 cm^3
• 极化性: 43.354317 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.75
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3