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

• ChemBase ID: 787548
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)c2noc(c2)CN(Cc2ccccc2)C)C(c2n(ccc2)CC1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCn2c(C1C)ccc2)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-16-20-9-6-10-24(20)11-12-25(16)21(26)19-13-18(27-22-19)15-23(2)14-17-7-4-3-5-8-17/h3-10,13,16H,11-12,14-15H2,1-2H3
• InChIKey: YOHHZHQDNIHHLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2372773
• LogD (pH = 7.4): 2.6383185
• Log P: 2.8005896
• Molar Refractivity: 105.628 cm^3
• Polarizability: 39.72777 Å^3
• Polar Surface Area: 54.51 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: 1.99
• LOG S: -3.56
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 5