1-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 850554
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: n1(c(=O)ccc2c1cccc2)CC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)Cn1c(=O)ccc2c1cccc2
• InChI: InChI=1S/C16H20N2O/c1-2-17-10-9-13(11-17)12-18-15-6-4-3-5-14(15)7-8-16(18)19/h3-8,13H,2,9-12H2,1H3
• InChIKey: DUCNIXKSOYZMRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-[(1-ethylpyrrolidin-3-yl)methyl]quinolin-2-one
• Synonyms: 1-[(1-ethylpyrrolidin-3-yl)methyl]quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3387694
• LogD (pH = 7.4): 0.21316561
• Log P: 1.9024113
• Molar Refractivity: 78.713 cm^3
• Polarizability: 29.852184 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.51
• LOG S: -3.21
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 3