methyl(2-phenylethyl)[(3-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]amine

• ChemBase ID: 468852
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C(=O)N2Cc3n(ccc3)CC2)noc(c1)CN(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCn2c(C1)ccc2)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-23(11-9-17-6-3-2-4-7-17)16-19-14-20(22-27-19)21(26)25-13-12-24-10-5-8-18(24)15-25/h2-8,10,14H,9,11-13,15-16H2,1H3
• InChIKey: IMTHYNCULINSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(2-phenylethyl)[(3-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]amine
• IUPAC Traditional name: methyl(2-phenylethyl)[(3-{1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]amine
• Synonyms: N-{[3-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)isoxazol-5-yl]methyl}-N-methyl-2-phenylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.42541105
• LogD (pH = 7.4): 2.148917
• Log P: 2.6726756
• Molar Refractivity: 105.9642 cm^3
• Polarizability: 39.654144 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.73
• LOG S: -3.33
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 6