dimethyl[(1S)-1-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-phenylethyl]amine

• ChemBase ID: 862162
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c1(nc(no1)CN1CCN(CC1)C)[C@@H](N(C)C)Cc1ccccc1
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)[C@@H](N(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H27N5O/c1-21(2)16(13-15-7-5-4-6-8-15)18-19-17(20-24-18)14-23-11-9-22(3)10-12-23/h4-8,16H,9-14H2,1-3H3/t16-/m0/s1
• InChIKey: DFUACKPSYJGQNO-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(1S)-1-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-phenylethyl]amine
• IUPAC Traditional name: dimethyl[(1S)-1-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-phenylethyl]amine
• Synonyms: (1S)-N,N-dimethyl-1-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-phenylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5355489
• LogD (pH = 7.4): 1.6462471
• Log P: 2.2965608
• Molar Refractivity: 97.7602 cm^3
• Polarizability: 37.215767 Å^3
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.57
• LOG S: -1.94
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 6