2-(4-ethylpiperazin-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase ID: 365191
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CN2CCN(CC2)CC)COC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H28N4O3/c1-3-20-4-6-21(7-5-20)10-17(22)18-16-12-23-11-14(16)9-15-8-13(2)19-24-15/h8,14,16H,3-7,9-12H2,1-2H3,(H,18,22)/t14-,16+/m1/s1
• InChIKey: YJNHPCYZSXEEOK-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC Traditional name: 2-(4-ethylpiperazin-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• Synonyms: 2-(4-ethylpiperazin-1-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.704527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8419797
• LogD (pH = 7.4): -1.0956824
• Log P: -0.49225447
• Molar Refractivity: 92.3778 cm^3
• Polarizability: 35.53582 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.15
• LOG S: -2.83
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6