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

• ChemBase ID: 528649
• Molecular Formular: C15H21ClN4O3
• Molecular Mass: 340.80524
• Monoisotopic Mass: 340.13021823
• SMILES: C1(N(C(=O)CCc2cc(no2)Cl)CCNC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCCC1)CCc1onc(c1)Cl
• InChI: InChI=1S/C15H21ClN4O3/c16-13-9-11(23-18-13)3-4-14(21)20-8-5-17-10-12(20)15(22)19-6-1-2-7-19/h9,12,17H,1-8,10H2
• InChIKey: HQECTEHCBAJOLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one
• Synonyms: 1-[3-(3-chloro-5-isoxazolyl)propanoyl]-2-(1-pyrrolidinylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.851389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7234321
• LogD (pH = 7.4): -0.3175113
• Log P: -0.15094857
• Molar Refractivity: 86.6637 cm^3
• Polarizability: 32.974125 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.07
• LOG S: -3.06
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 4