3-{2-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,3-oxazinan-2-one

• ChemBase ID: 864762
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(c2c(ncn2CCN2C(=O)OCCC2)c2ccccc2)cn(nc1)C
• Canonical SMILES: O=C1OCCCN1CCn1cnc(c1c1cnn(c1)C)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-22-13-16(12-21-22)18-17(15-6-3-2-4-7-15)20-14-24(18)10-9-23-8-5-11-26-19(23)25/h2-4,6-7,12-14H,5,8-11H2,1H3
• InChIKey: ZSMQUTSJWZJETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,3-oxazinan-2-one
• IUPAC Traditional name: 3-{2-[5-(1-methylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl}-1,3-oxazinan-2-one
• Synonyms: 3-{2-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,3-oxazinan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7249534
• LogD (pH = 7.4): 1.8578203
• Log P: 1.8598789
• Molar Refractivity: 109.4011 cm^3
• Polarizability: 39.838295 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -3.6
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 5