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

• ChemBase编号: 865677
• 分子式: C21H18ClN3O3
• 平均质量: 395.83892
• 单一同位素质量: 395.10366913
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CC(=O)NCC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C1NCCN(C1)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C21H18ClN3O3/c22-16-3-1-13(2-4-16)21-15(10-25-6-5-23-20(26)11-25)7-14-8-18-19(28-12-27-18)9-17(14)24-21/h1-4,7-9H,5-6,10-12H2,(H,23,26)
• InChIKey: XIYVWAAXSPGFJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.580802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1797402
• LogD (pH = 7.4): 3.0215275
• Log P: 3.0558429
• 摩尔折射率: 104.6924 cm^3
• 极化性: 43.422817 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: 2.23
• LOG S: -3.99
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3