N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide

• ChemBase ID: 636994
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(C)C)CN(C(=O)CC)Cc1occc1
• Canonical SMILES: CCC(=O)N(Cc1cc2ccc(cc2nc1N(C)C)SC)Cc1ccco1
• InChI: InChI=1S/C21H25N3O2S/c1-5-20(25)24(14-17-7-6-10-26-17)13-16-11-15-8-9-18(27-4)12-19(15)22-21(16)23(2)3/h6-12H,5,13-14H2,1-4H3
• InChIKey: CWJARYZEGZVPMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide
• Synonyms: N-{[2-(dimethylamino)-7-(methylthio)-3-quinolinyl]methyl}-N-(2-furylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9527082
• LogD (pH = 7.4): 4.1126766
• Log P: 4.1151657
• Molar Refractivity: 111.9246 cm^3
• Polarizability: 43.519085 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.79
• LOG S: -4.1
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4