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

• ChemBase ID: 713202
• Molecular Formular: C14H19N3O3S
• Molecular Mass: 309.38396
• Monoisotopic Mass: 309.11471248
• SMILES: S(=O)(=O)(N1C(c2n(CC1)ccc2)CC)c1c(onc1C)C
• Canonical SMILES: CCC1c2cccn2CCN1S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C14H19N3O3S/c1-4-12-13-6-5-7-16(13)8-9-17(12)21(18,19)14-10(2)15-20-11(14)3/h5-7,12H,4,8-9H2,1-3H3
• InChIKey: DIULWUPLNCCCMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4377104
• LogD (pH = 7.4): 1.4377124
• Log P: 1.4377126
• Molar Refractivity: 80.3119 cm^3
• Polarizability: 30.960014 Å^3
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -3.92
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 2