5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 751655
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: C(=O)(c1c[nH]c(=O)cc1)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C14H18N2O2/c1-2-3-5-12-6-4-9-16(12)14(18)11-7-8-13(17)15-10-11/h4,6-8,10,12H,2-3,5,9H2,1H3,(H,15,17)
• InChIKey: MOPGUDALMZBMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-1H-pyridin-2-one
• Synonyms: 5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.586924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2762463
• LogD (pH = 7.4): 1.2760006
• Log P: 1.2762507
• Molar Refractivity: 72.1545 cm^3
• Polarizability: 26.751604 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.88
• LOG S: -1.75
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 4