7-fluoro-3-({methyl[3-(phenylsulfanyl)propyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 579403
• Molecular Formular: C20H21FN2OS
• Molecular Mass: 356.4569432
• Monoisotopic Mass: 356.13586252
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(CCCSc1ccccc1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)F)CCCSc1ccccc1
• InChI: InChI=1S/C20H21FN2OS/c1-23(10-5-11-25-18-6-3-2-4-7-18)14-16-12-15-8-9-17(21)13-19(15)22-20(16)24/h2-4,6-9,12-13H,5,10-11,14H2,1H3,(H,22,24)
• InChIKey: MASPXXXNTAOPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-({methyl[3-(phenylsulfanyl)propyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-3-({methyl[3-(phenylsulfanyl)propyl]amino}methyl)-1H-quinolin-2-one
• Synonyms: 7-fluoro-3-({methyl[3-(phenylthio)propyl]amino}methyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9054953
• LogD (pH = 7.4): 2.602646
• Log P: 3.9494898
• Molar Refractivity: 105.1167 cm^3
• Polarizability: 39.17201 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.86
• LOG S: -5.1
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 7