N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-methylpropanamide

• ChemBase ID: 501007
• Molecular Formular: C25H28N2O2S
• Molecular Mass: 420.56702
• Monoisotopic Mass: 420.18714915
• SMILES: N(C(=O)C(C)C)(Cc1c(nc2c(c1)ccc(c2)SC)c1cc(OC)ccc1)C1CC1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(C(=O)C(C)C)C1CC1
• InChI: InChI=1S/C25H28N2O2S/c1-16(2)25(28)27(20-9-10-20)15-19-12-17-8-11-22(30-4)14-23(17)26-24(19)18-6-5-7-21(13-18)29-3/h5-8,11-14,16,20H,9-10,15H2,1-4H3
• InChIKey: DMVMXXSRZROOMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-methylpropanamide
• IUPAC Traditional name: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-methylpropanamide
• Synonyms: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5103116
• LogD (pH = 7.4): 5.51188
• Log P: 5.5119
• Molar Refractivity: 123.1921 cm^3
• Polarizability: 50.591385 Å^3
• Polar Surface Area: 42.43 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: 4.42
• LOG S: -4.79
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4