1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 609427
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N1CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)C(=O)Cn1c(=O)ccc2c1cccc2
• InChI: InChI=1S/C16H18N2O3/c1-21-13-8-9-17(10-13)16(20)11-18-14-5-3-2-4-12(14)6-7-15(18)19/h2-7,13H,8-11H2,1H3
• InChIKey: RDOMAGYRINWTGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 0.7
• LOG S: -1.89
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.48082757
• LogD (pH = 7.4): 0.4808276
• Log P: 0.4808276
• Molar Refractivity: 79.7054 cm^3
• Polarizability: 30.222479 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.245849
• H Acceptors: 3
• H Donor: 0