3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 680595
• Molecular Formular: C15H21ClN4O4
• Molecular Mass: 356.80464
• Monoisotopic Mass: 356.12513285
• SMILES: C1(N(C(=O)CCc2cc(no2)Cl)CCNC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCOCC1)CCc1onc(c1)Cl
• InChI: InChI=1S/C15H21ClN4O4/c16-13-9-11(24-18-13)1-2-14(21)20-4-3-17-10-12(20)15(22)19-5-7-23-8-6-19/h9,12,17H,1-8,10H2
• InChIKey: MNWGOCSVCBFDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]propan-1-one
• Synonyms: 4-({1-[3-(3-chloro-5-isoxazolyl)propanoyl]-2-piperazinyl}carbonyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.808422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.347729
• LogD (pH = 7.4): -0.9418089
• Log P: -0.7752465
• Molar Refractivity: 88.1972 cm^3
• Polarizability: 33.720913 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.42
• LOG S: -2.75
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4