({2-[(2-chloroprop-2-en-1-yl)oxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)[(3-methyloxetan-3-yl)methyl]amine

• ChemBase ID: 688772
• Molecular Formular: C19H23ClN2O2S
• Molecular Mass: 378.91612
• Monoisotopic Mass: 378.11687667
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCC1(COC1)C)OCC(=C)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNCC1(C)COC1)OCC(=C)Cl
• InChI: InChI=1S/C19H23ClN2O2S/c1-13(20)9-24-18-15(8-21-10-19(2)11-23-12-19)6-14-4-5-16(25-3)7-17(14)22-18/h4-7,21H,1,8-12H2,2-3H3
• InChIKey: PDAOUVQDSZCBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({2-[(2-chloroprop-2-en-1-yl)oxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)[(3-methyloxetan-3-yl)methyl]amine
• IUPAC Traditional name: ({2-[(2-chloroprop-2-en-1-yl)oxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)[(3-methyloxetan-3-yl)methyl]amine
• Synonyms: 1-[2-[(2-chloro-2-propen-1-yl)oxy]-7-(methylthio)-3-quinolinyl]-N-[(3-methyl-3-oxetanyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9535243
• LogD (pH = 7.4): 2.4878924
• Log P: 3.944731
• Molar Refractivity: 104.8234 cm^3
• Polarizability: 42.15074 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -4.63
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 7