4-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole

• ChemBase ID: 376354
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C21H25N3O/c1-4-19-20-9-6-10-23(20)11-12-24(19)14-18-16(3)25-21(22-18)17-8-5-7-15(2)13-17/h5-10,13,19H,4,11-12,14H2,1-3H3
• InChIKey: MHMMDCQSDWQJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole
• IUPAC Traditional name: 4-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole
• Synonyms: 1-ethyl-2-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0684285
• LogD (pH = 7.4): 4.2931356
• Log P: 4.3913655
• Molar Refractivity: 111.1998 cm^3
• Polarizability: 39.198246 Å^3
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.42
• LOG S: -4.45
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 3