3-hydroxy-3-(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 776897
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: C(=O)(N1CC(CC1)(O)CO)Nc1c(Oc2cc(ccc2)C)cccc1
• Canonical SMILES: OCC1(O)CCN(C1)C(=O)Nc1ccccc1Oc1cccc(c1)C
• InChI: InChI=1S/C19H22N2O4/c1-14-5-4-6-15(11-14)25-17-8-3-2-7-16(17)20-18(23)21-10-9-19(24,12-21)13-22/h2-8,11,22,24H,9-10,12-13H2,1H3,(H,20,23)
• InChIKey: SMUBBPVBYFDVCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-hydroxy-3-(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]pyrrolidine-1-carboxamide
• Synonyms: 3-hydroxy-3-(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744975
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8302376
• LogD (pH = 7.4): 1.8302193
• Log P: 1.8302379
• Molar Refractivity: 95.7139 cm^3
• Polarizability: 36.321983 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.56
• LOG S: -3.03
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4