N-[(2-chloropyridin-3-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 443237
• Molecular Formular: C17H21ClN4O3
• Molecular Mass: 364.82664
• Monoisotopic Mass: 364.13021823
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C17H21ClN4O3/c1-21(9-12-4-2-6-19-16(12)18)17(24)15-8-14(25-20-15)11-22-7-3-5-13(23)10-22/h2,4,6,8,13,23H,3,5,7,9-11H2,1H3
• InChIKey: PSQQAVCTJXJZIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloropyridin-3-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(2-chloropyridin-3-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(2-chloropyridin-3-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885731
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47337157
• LogD (pH = 7.4): 0.8572539
• Log P: 0.9895169
• Molar Refractivity: 96.2453 cm^3
• Polarizability: 36.010967 Å^3
• Polar Surface Area: 82.7 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: -1.61
• LOG S: -1.79
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5