2-cyclopentyl-N-cyclopropyl-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}acetamide

• ChemBase ID: 675483
• Molecular Formular: C25H28N2OS
• Molecular Mass: 404.56762
• Monoisotopic Mass: 404.19223453
• SMILES: n1c(c(CN(C(=O)CC2CCCC2)C2CC2)cc2c1cc(cc2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)CC1CCCC1)C1CC1)c1cccs1
• InChI: InChI=1S/C25H28N2OS/c1-17-8-9-19-15-20(25(26-22(19)13-17)23-7-4-12-29-23)16-27(21-10-11-21)24(28)14-18-5-2-3-6-18/h4,7-9,12-13,15,18,21H,2-3,5-6,10-11,14,16H2,1H3
• InChIKey: WYXVSRXVGOEIDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-N-cyclopropyl-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-cyclopentyl-N-cyclopropyl-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}acetamide
• Synonyms: 2-cyclopentyl-N-cyclopropyl-N-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9449472
• LogD (pH = 7.4): 5.945924
• Log P: 5.945936
• Molar Refractivity: 117.876 cm^3
• Polarizability: 48.394268 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 5.49
• LOG S: -6.79
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6