1-[(2-chlorophenyl)methyl]-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 697373
• 分子式: C22H21ClN4O2S
• 平均质量: 440.94574
• 单一同位素质量: 440.10737461
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CNCc1nonc1C)Cc1c(Cl)cccc1
• Canonical SMILES: CSc1ccc2c(c1)n(Cc1ccccc1Cl)c(=O)c(c2)CNCc1nonc1C
• InChI: InChI=1S/C22H21ClN4O2S/c1-14-20(26-29-25-14)12-24-11-17-9-15-7-8-18(30-2)10-21(15)27(22(17)28)13-16-5-3-4-6-19(16)23/h3-10,24H,11-13H2,1-2H3
• InChIKey: PEEDVYRQLJXFJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-7-(methylsulfanyl)quinolin-2-one
• 别名: 1-(2-chlorobenzyl)-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-7-(methylthio)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2776213
• LogD (pH = 7.4): 3.3240886
• Log P: 3.3845818
• 摩尔折射率: 122.1878 cm^3
• 极化性: 46.020107 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.14
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6