1-{3-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 731104
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc2c1cccc2)CCN1CCCC1=O
• InChI: InChI=1S/C22H26N2O3/c25-21-9-4-11-23(21)12-10-22(26)24-13-14-27-19(16-24)15-18-7-3-6-17-5-1-2-8-20(17)18/h1-3,5-8,19H,4,9-16H2
• InChIKey: LIGMBPRUOMWUCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 1-{3-[2-(1-naphthylmethyl)-4-morpholinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8433499
• LogD (pH = 7.4): 1.84335
• Log P: 1.84335
• Molar Refractivity: 104.1167 cm^3
• Polarizability: 41.58229 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.84
• LOG S: -2.39
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5