4-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 359360
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: c1(C(=O)N2C(C=CC2)CO)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: OCC1C=CCN1C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C15H14N2O3/c18-9-10-4-3-7-17(10)15(20)12-8-14(19)16-13-6-2-1-5-11(12)13/h1-6,8,10,18H,7,9H2,(H,16,19)
• InChIKey: VPRBJLCLGTUOJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[2-(hydroxymethyl)-2,5-dihydropyrrole-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 4-{[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.36743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45399433
• LogD (pH = 7.4): 0.4539944
• Log P: 0.45399484
• Molar Refractivity: 77.2061 cm^3
• Polarizability: 28.063757 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.33
• LOG S: -2.2
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 2