N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-methylphenyl)quinolin-3-yl]methyl}-5-methylthiophene-2-carboxamide

• ChemBase ID: 654114
• Molecular Formular: C27H28FN3OS
• Molecular Mass: 461.5941232
• Monoisotopic Mass: 461.19371175
• SMILES: n1c(c(CN(C(=O)c2sc(cc2)C)CCN(C)C)cc2c1cc(cc2)F)c1c(C)cccc1
• Canonical SMILES: CN(CCN(C(=O)c1ccc(s1)C)Cc1cc2ccc(cc2nc1c1ccccc1C)F)C
• InChI: InChI=1S/C27H28FN3OS/c1-18-7-5-6-8-23(18)26-21(15-20-10-11-22(28)16-24(20)29-26)17-31(14-13-30(3)4)27(32)25-12-9-19(2)33-25/h5-12,15-16H,13-14,17H2,1-4H3
• InChIKey: CNPUDBHQLVGYIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-methylphenyl)quinolin-3-yl]methyl}-5-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-methylphenyl)quinolin-3-yl]methyl}-5-methylthiophene-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-methylphenyl)-3-quinolinyl]methyl}-5-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5652742
• LogD (pH = 7.4): 5.3215446
• Log P: 6.419952
• Molar Refractivity: 133.4508 cm^3
• Polarizability: 52.914074 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.67
• LOG S: -5.24
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6