4-[2-(dimethylamino)ethyl]-1-{7-methoxy-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}-1,4-diazepan-5-one

• ChemBase ID: 612532
• Molecular Formular: C28H34F3N5O2
• Molecular Mass: 529.5970696
• Monoisotopic Mass: 529.26646001
• SMILES: c1(nc2c(cc1CNCc1c(C(F)(F)F)cccc1)ccc(c2)OC)N1CCC(=O)N(CC1)CCN(C)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCc1ccccc1C(F)(F)F)N1CCC(=O)N(CC1)CCN(C)C
• InChI: InChI=1S/C28H34F3N5O2/c1-34(2)12-13-35-14-15-36(11-10-26(35)37)27-22(16-20-8-9-23(38-3)17-25(20)33-27)19-32-18-21-6-4-5-7-24(21)28(29,30)31/h4-9,16-17,32H,10-15,18-19H2,1-3H3
• InChIKey: OVQYQSCYFFXQFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)ethyl]-1-{7-methoxy-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[2-(dimethylamino)ethyl]-1-{7-methoxy-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}-1,4-diazepan-5-one
• Synonyms: 4-[2-(dimethylamino)ethyl]-1-[7-methoxy-3-({[2-(trifluoromethyl)benzyl]amino}methyl)-2-quinolinyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5544863
• LogD (pH = 7.4): 1.9313295
• Log P: 4.038926
• Molar Refractivity: 143.4686 cm^3
• Polarizability: 54.888996 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.32
• LOG S: -3.45
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 7