2-{N-methyl-1-[2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazol-4-yl]formamido}propanamide

• ChemBase ID: 523141
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(C(=O)N(C(C(=O)N)C)C)nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CC(N(C(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)C)C(=O)N
• InChI: InChI=1S/C22H29N5O3/c1-17(21(23)28)25(2)22(29)19-16-30-20(24-19)15-27-13-11-26(12-14-27)10-6-9-18-7-4-3-5-8-18/h3-9,16-17H,10-15H2,1-2H3,(H2,23,28)/b9-6+
• InChIKey: ZPLHMTVKLOOPEF-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{N-methyl-1-[2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazol-4-yl]formamido}propanamide
• IUPAC Traditional name: 2-{N-methyl-1-[2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazol-4-yl]formamido}propanamide
• Synonyms: N-(2-amino-1-methyl-2-oxoethyl)-N-methyl-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807866
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61342335
• LogD (pH = 7.4): 0.8431162
• Log P: 1.0348564
• Molar Refractivity: 116.5189 cm^3
• Polarizability: 44.211834 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.07
• LOG S: -2.6
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 8