N-cyclopentyl-N'-[(8-methoxyquinolin-5-yl)methyl]-N'-methylbutanediamide

• ChemBase ID: 717376
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c2c(nccc2)c(cc1)OC)CN(C(=O)CCC(=O)NC1CCCC1)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CCC(=O)NC1CCCC1)C
• InChI: InChI=1S/C21H27N3O3/c1-24(20(26)12-11-19(25)23-16-6-3-4-7-16)14-15-9-10-18(27-2)21-17(15)8-5-13-22-21/h5,8-10,13,16H,3-4,6-7,11-12,14H2,1-2H3,(H,23,25)
• InChIKey: TVBFBRFWNJRYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N'-[(8-methoxyquinolin-5-yl)methyl]-N'-methylbutanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-[(8-methoxyquinolin-5-yl)methyl]-N'-methylsuccinamide
• Synonyms: N'-cyclopentyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylsuccinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.571725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7373829
• LogD (pH = 7.4): 1.7378129
• Log P: 1.7378184
• Molar Refractivity: 103.2818 cm^3
• Polarizability: 41.405067 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.88
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7