N-(4-{2-[cyclopentyl(methyl)amino]acetamido}phenyl)-5-methylfuran-3-carboxamide

• ChemBase ID: 362325
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)Nc2ccc(NC(=O)CN(C3CCCC3)C)cc2)cc(oc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)c1coc(c1)C)CN(C1CCCC1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-11-15(13-26-14)20(25)22-17-9-7-16(8-10-17)21-19(24)12-23(2)18-5-3-4-6-18/h7-11,13,18H,3-6,12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: SBMZBUJLYZJHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{2-[cyclopentyl(methyl)amino]acetamido}phenyl)-5-methylfuran-3-carboxamide
• IUPAC Traditional name: N-(4-{2-[cyclopentyl(methyl)amino]acetamido}phenyl)-5-methylfuran-3-carboxamide
• Synonyms: N-[4-({[cyclopentyl(methyl)amino]acetyl}amino)phenyl]-5-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.366058
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3367734
• LogD (pH = 7.4): 2.1083238
• Log P: 2.8888483
• Molar Refractivity: 103.9598 cm^3
• Polarizability: 38.301456 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -4.23
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 6