N-(3-methoxypropyl)-2-methyl-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 715308
• Molecular Formular: C27H29N3O2S2
• Molecular Mass: 491.66806
• Monoisotopic Mass: 491.17011918
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)SC)c1cc(ccc1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1csc(n1)C)Cc1cc2ccc(cc2nc1c1cccc(c1)C)SC
• InChI: InChI=1S/C27H29N3O2S2/c1-18-7-5-8-21(13-18)26-22(14-20-9-10-23(33-4)15-24(20)29-26)16-30(11-6-12-32-3)27(31)25-17-34-19(2)28-25/h5,7-10,13-15,17H,6,11-12,16H2,1-4H3
• InChIKey: KBRBREGIFIJKNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-2-methyl-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(3-methoxypropyl)-2-methyl-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• Synonyms: N-(3-methoxypropyl)-2-methyl-N-{[2-(3-methylphenyl)-7-(methylthio)-3-quinolinyl]methyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5068107
• LogD (pH = 7.4): 5.5087476
• Log P: 5.5087724
• Molar Refractivity: 141.214 cm^3
• Polarizability: 56.43739 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.2
• LOG S: -5.58
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 7