7-(methylsulfanyl)-1-(pyridin-2-ylmethyl)-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 313960
• 分子式: C25H22F3N3OS
• 平均质量: 469.5218896
• 单一同位素质量: 469.143568
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CNCc1cc(C(F)(F)F)ccc1)Cc1ncccc1
• Canonical SMILES: CSc1ccc2c(c1)n(Cc1ccccn1)c(=O)c(c2)CNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H22F3N3OS/c1-33-22-9-8-18-12-19(15-29-14-17-5-4-6-20(11-17)25(26,27)28)24(32)31(23(18)13-22)16-21-7-2-3-10-30-21/h2-13,29H,14-16H2,1H3
• InChIKey: QMCDIVOYENYBIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(methylsulfanyl)-1-(pyridin-2-ylmethyl)-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-(methylsulfanyl)-1-(pyridin-2-ylmethyl)-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-one
• 别名: 7-(methylthio)-1-(2-pyridinylmethyl)-3-({[3-(trifluoromethyl)benzyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0953846
• LogD (pH = 7.4): 3.839335
• Log P: 4.7204976
• 摩尔折射率: 126.2377 cm^3
• 极化性: 47.300217 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.79
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6