1-[(3-methoxyphenyl)methyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one

• ChemBase ID: 443370
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(C(=O)CCC1CCNCC=C)Cc1cc(OC)ccc1
• Canonical SMILES: C=CCNCCC1CCC(=O)N1Cc1cccc(c1)OC
• InChI: InChI=1S/C17H24N2O2/c1-3-10-18-11-9-15-7-8-17(20)19(15)13-14-5-4-6-16(12-14)21-2/h3-6,12,15,18H,1,7-11,13H2,2H3
• InChIKey: BLOUPYIFWBOGGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-5-[2-(prop-2-en-1-ylamino)ethyl]pyrrolidin-2-one
• Synonyms: 5-[2-(allylamino)ethyl]-1-(3-methoxybenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4949434
• LogD (pH = 7.4): -0.5206854
• Log P: 1.6974418
• Molar Refractivity: 84.6531 cm^3
• Polarizability: 33.025978 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.81
• LOG S: -1.33
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7