N-{4-[3-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide

• ChemBase ID: 646424
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: N1(Cc2cc(Oc3ccc(NC(=O)C)cc3)ccc2)CCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)Oc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C19H22N2O2/c1-15(22)20-17-7-9-18(10-8-17)23-19-6-4-5-16(13-19)14-21-11-2-3-12-21/h4-10,13H,2-3,11-12,14H2,1H3,(H,20,22)
• InChIKey: XRCDZHYVZAQOAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[3-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide
• IUPAC Traditional name: N-{4-[3-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide
• Synonyms: N-{4-[3-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.817377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.06779762
• LogD (pH = 7.4): 1.5840796
• Log P: 3.0584376
• Molar Refractivity: 93.2455 cm^3
• Polarizability: 35.544415 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -4.12
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5