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

• ChemBase ID: 475092
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc2c1cccc2)CCCN1CCCC1=O
• InChI: InChI=1S/C23H28N2O3/c26-22-10-4-12-24(22)13-5-11-23(27)25-14-15-28-20(17-25)16-19-8-3-7-18-6-1-2-9-21(18)19/h1-3,6-9,20H,4-5,10-17H2
• InChIKey: YFLLWGHFPRDKDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.132011
• LogD (pH = 7.4): 2.1320112
• Log P: 2.1320112
• Molar Refractivity: 108.8717 cm^3
• Polarizability: 43.42629 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -2.84
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6