N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 576812
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1noc(c1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C22H23N5O3/c1-3-6-16-11-17(25-24-16)13-27(2)22(28)19-12-18(30-26-19)14-29-20-9-4-7-15-8-5-10-23-21(15)20/h4-5,7-12H,3,6,13-14H2,1-2H3,(H,24,25)
• InChIKey: RUVCKOSHHBWVNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.399917
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9418
• LogD (pH = 7.4): 2.9428594
• Log P: 2.942873
• Molar Refractivity: 112.9269 cm^3
• Polarizability: 43.408733 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.67
• LOG S: -5.7
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 6