N-[2-({[7-chloro-2-oxo-1-(2-phenoxyethyl)-1,2-dihydroquinolin-3-yl]methyl}amino)ethyl]acetamide

• ChemBase编号: 500705
• 分子式: C22H24ClN3O3
• 平均质量: 413.89726
• 单一同位素质量: 413.15061932
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CNCCNC(=O)C)CCOc1ccccc1
• Canonical SMILES: CC(=O)NCCNCc1cc2ccc(cc2n(c1=O)CCOc1ccccc1)Cl
• InChI: InChI=1S/C22H24ClN3O3/c1-16(27)25-10-9-24-15-18-13-17-7-8-19(23)14-21(17)26(22(18)28)11-12-29-20-5-3-2-4-6-20/h2-8,13-14,24H,9-12,15H2,1H3,(H,25,27)
• InChIKey: SVOOUQNKBPXHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[7-chloro-2-oxo-1-(2-phenoxyethyl)-1,2-dihydroquinolin-3-yl]methyl}amino)ethyl]acetamide
• IUPAC传统名: N-[2-({[7-chloro-2-oxo-1-(2-phenoxyethyl)quinolin-3-yl]methyl}amino)ethyl]acetamide
• 别名: N-[2-({[7-chloro-2-oxo-1-(2-phenoxyethyl)-1,2-dihydro-3-quinolinyl]methyl}amino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.40667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4300695
• LogD (pH = 7.4): 1.2976657
• Log P: 2.1716435
• 摩尔折射率: 113.7096 cm^3
• 极化性: 43.916573 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.78
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 9