3-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase ID: 406171
• Molecular Formular: C19H21FN2OS
• Molecular Mass: 344.4462432
• Monoisotopic Mass: 344.13586252
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(Cc1cscc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1cc2ccc(cc2[nH]c1=O)F)Cc1cscc1)C
• InChI: InChI=1S/C19H21FN2OS/c1-3-13(2)22(10-14-6-7-24-12-14)11-16-8-15-4-5-17(20)9-18(15)21-19(16)23/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,23)
• InChIKey: LONURNGZHZLPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-3-{[sec-butyl(thiophen-3-ylmethyl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 3-{[sec-butyl(3-thienylmethyl)amino]methyl}-7-fluoroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096736
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2476304
• LogD (pH = 7.4): 2.90572
• Log P: 4.3641906
• Molar Refractivity: 98.764 cm^3
• Polarizability: 36.621063 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.72
• LOG S: -4.89
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 6