(3S)-3-({[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}amino)azepan-2-one

• ChemBase ID: 487957
• Molecular Formular: C23H24FN3O2
• Molecular Mass: 393.4539632
• Monoisotopic Mass: 393.18525524
• SMILES: n1c(c(cc2c1cc(cc2)F)CN[C@@H]1C(=O)NCCCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(F)ccc2cc1CN[C@H]1CCCCNC1=O
• InChI: InChI=1S/C23H24FN3O2/c1-29-19-6-4-5-16(12-19)22-17(11-15-8-9-18(24)13-21(15)27-22)14-26-20-7-2-3-10-25-23(20)28/h4-6,8-9,11-13,20,26H,2-3,7,10,14H2,1H3,(H,25,28)/t20-/m0/s1
• InChIKey: HROLORZNFHCCCN-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-({[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}amino)azepan-2-one
• IUPAC Traditional name: (3S)-3-({[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}amino)azepan-2-one
• Synonyms: (3S)-3-({[7-fluoro-2-(3-methoxyphenyl)-3-quinolinyl]methyl}amino)-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.773292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7510785
• LogD (pH = 7.4): 2.3596532
• Log P: 3.6643949
• Molar Refractivity: 109.3619 cm^3
• Polarizability: 44.968742 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.59
• LOG S: -2.18
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4