N-(2-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}quinolin-6-yl)acetamide

• ChemBase ID: 644208
• Molecular Formular: C23H25N3OS
• Molecular Mass: 391.5291
• Monoisotopic Mass: 391.17183344
• SMILES: N(C1CC1)(Cc1nc2c(cc(NC(=O)C)cc2)cc1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C1CC1)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C23H25N3OS/c1-16(27)24-19-7-12-23-18(13-19)5-6-20(25-23)15-26(21-8-9-21)14-17-3-10-22(28-2)11-4-17/h3-7,10-13,21H,8-9,14-15H2,1-2H3,(H,24,27)
• InChIKey: XLBRNHSBIGEZFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}quinolin-6-yl)acetamide
• IUPAC Traditional name: N-(2-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}quinolin-6-yl)acetamide
• Synonyms: N-[2-({cyclopropyl[4-(methylthio)benzyl]amino}methyl)quinolin-6-yl]acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.312729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.171533
• LogD (pH = 7.4): 3.827778
• Log P: 4.2097344
• Molar Refractivity: 117.4455 cm^3
• Polarizability: 46.35897 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 4.18
• LOG S: -5.63