3-methoxy-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 593632
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: n1(c(=O)c(ccc1)OC)Cc1n(ccn1)C(C)C
• Canonical SMILES: COc1cccn(c1=O)Cc1nccn1C(C)C
• InChI: InChI=1S/C13H17N3O2/c1-10(2)16-8-6-14-12(16)9-15-7-4-5-11(18-3)13(15)17/h4-8,10H,9H2,1-3H3
• InChIKey: ZZFWBBVUFDEJQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[(1-isopropylimidazol-2-yl)methyl]-3-methoxypyridin-2-one
• Synonyms: 1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-3-methoxypyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.16578642
• LogD (pH = 7.4): 0.6523869
• Log P: 0.7827696
• Molar Refractivity: 70.6191 cm^3
• Polarizability: 26.173399 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.66
• LOG S: -1.57
• Polar Surface Area: 49.05 Å^2
• Rotatable Bonds: 4