1-[(4-chlorophenyl)methyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one

• ChemBase ID: 493079
• Molecular Formular: C16H21ClN2O
• Molecular Mass: 292.80374
• Monoisotopic Mass: 292.13424098
• SMILES: N1(C(=O)CCC1CCNCC=C)Cc1ccc(Cl)cc1
• Canonical SMILES: C=CCNCCC1CCC(=O)N1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN2O/c1-2-10-18-11-9-15-7-8-16(20)19(15)12-13-3-5-14(17)6-4-13/h2-6,15,18H,1,7-12H2
• InChIKey: MQCFVLQWLHDQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-5-[2-(prop-2-en-1-ylamino)ethyl]pyrrolidin-2-one
• Synonyms: 5-[2-(allylamino)ethyl]-1-(4-chlorobenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7332275
• LogD (pH = 7.4): 0.24103057
• Log P: 2.4591577
• Molar Refractivity: 82.9947 cm^3
• Polarizability: 32.364727 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.6
• LOG S: -2.2
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7