3-(methoxymethyl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}benzamide

• ChemBase ID: 504338
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: C(=O)(c1cc(COC)ccc1)NCC[C@H]1NCCC1
• Canonical SMILES: COCc1cccc(c1)C(=O)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C15H22N2O2/c1-19-11-12-4-2-5-13(10-12)15(18)17-9-7-14-6-3-8-16-14/h2,4-5,10,14,16H,3,6-9,11H2,1H3,(H,17,18)/t14-/m0/s1
• InChIKey: IGHHNGJJAUXOQG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}benzamide
• IUPAC Traditional name: 3-(methoxymethyl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}benzamide
• Synonyms: 3-(methoxymethyl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.852722
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1562285
• LogD (pH = 7.4): -2.062662
• Log P: 1.0844598
• Molar Refractivity: 76.4012 cm^3
• Polarizability: 29.374016 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.0
• LOG S: -1.97
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6