1-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}-1,4-diazepan-5-one

• ChemBase ID: 564792
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H27N5O3/c27-19-6-8-26(9-7-22-19)21(28)18-16-29-20(23-18)15-25-12-10-24(11-13-25)14-17-4-2-1-3-5-17/h1-5,16H,6-15H2,(H,22,27)
• InChIKey: FVPOZRURBGAVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}-1,4-diazepan-5-one
• Synonyms: 1-({2-[(4-benzyl-1-piperazinyl)methyl]-1,3-oxazol-4-yl}carbonyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.282646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9789577
• LogD (pH = 7.4): -0.2915937
• Log P: 0.14534043
• Molar Refractivity: 109.3335 cm^3
• Polarizability: 41.821327 Å^3
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.31
• LOG S: 0.24
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 5