2-(2-{1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 834213
• Molecular Formular: C16H20ClN5O3
• Molecular Mass: 365.8147
• Monoisotopic Mass: 365.12546721
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2cc(no2)Cl)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C16H20ClN5O3/c17-13-9-12(25-20-13)1-2-15(24)21-6-3-11(4-7-21)16-19-5-8-22(16)10-14(18)23/h5,8-9,11H,1-4,6-7,10H2,(H2,18,23)
• InChIKey: VTXITSSEMATMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]piperidin-4-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[3-(3-chloroisoxazol-5-yl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.609359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8257475
• LogD (pH = 7.4): -0.20827287
• Log P: -0.18215315
• Molar Refractivity: 92.917 cm^3
• Polarizability: 34.923584 Å^3
• Polar Surface Area: 107.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.76
• LOG S: -2.53
• Polar Surface Area: 107.25 Å^2
• Rotatable Bonds: 6