ethyl 4-({[5-(2-chloroprop-2-en-1-yl)-6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amino)piperidine-1-carboxylate

• ChemBase编号: 384046
• 分子式: C22H26ClN3O5
• 平均质量: 447.91194
• 单一同位素质量: 447.15609863
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNC1CCN(C(=O)OCC)CC1)CC(=C)Cl
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1cc2cc3OCOc3cc2n(c1=O)CC(=C)Cl
• InChI: InChI=1S/C22H26ClN3O5/c1-3-29-22(28)25-6-4-17(5-7-25)24-11-16-8-15-9-19-20(31-13-30-19)10-18(15)26(21(16)27)12-14(2)23/h8-10,17,24H,2-7,11-13H2,1H3
• InChIKey: PEBULAUQGBTNBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[5-(2-chloroprop-2-en-1-yl)-6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[5-(2-chloroprop-2-en-1-yl)-6-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-({[5-(2-chloro-2-propen-1-yl)-6-oxo-5,6-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3497168
• LogD (pH = 7.4): 0.06213553
• Log P: 1.7227323
• 摩尔折射率: 116.6993 cm^3
• 极化性: 45.066288 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.09
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5