5-methyl-2-(4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperazin-1-yl)-1,3-benzoxazole

• ChemBase ID: 736635
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCN(Cc2cc(no2)C(C)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1CCN(CC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C19H24N4O2/c1-13(2)16-11-15(25-21-16)12-22-6-8-23(9-7-22)19-20-17-10-14(3)4-5-18(17)24-19/h4-5,10-11,13H,6-9,12H2,1-3H3
• InChIKey: SETCLLRFWCSQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperazin-1-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-{4-[(3-isopropyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}-5-methyl-1,3-benzoxazole
• Synonyms: 2-{4-[(3-isopropylisoxazol-5-yl)methyl]piperazin-1-yl}-5-methyl-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.740483
• LogD (pH = 7.4): 3.7949834
• Log P: 3.8566122
• Molar Refractivity: 97.4413 cm^3
• Polarizability: 37.742165 Å^3
• Polar Surface Area: 58.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.81
• LOG S: -3.08
• Polar Surface Area: 58.54 Å^2
• Rotatable Bonds: 4