2-(2-chloro-4-{[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}phenoxy)acetamide

• ChemBase ID: 837515
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: N1(C(C=CC1)C(C)C)Cc1cc(c(OCC(=O)N)cc1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CC=CC1C(C)C
• InChI: InChI=1S/C16H21ClN2O2/c1-11(2)14-4-3-7-19(14)9-12-5-6-15(13(17)8-12)21-10-16(18)20/h3-6,8,11,14H,7,9-10H2,1-2H3,(H2,18,20)
• InChIKey: OLGQYZACVBBQMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-{[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}phenoxy)acetamide
• IUPAC Traditional name: 2-{2-chloro-4-[(2-isopropyl-2,5-dihydropyrrol-1-yl)methyl]phenoxy}acetamide
• Synonyms: 2-{2-chloro-4-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]phenoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.392396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22095205
• LogD (pH = 7.4): 1.9855268
• Log P: 2.6918178
• Molar Refractivity: 85.5395 cm^3
• Polarizability: 33.06738 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -3.6
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6