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

• ChemBase ID: 470225
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)noc(c1)COc1c2ncccc2ccc1
• Canonical SMILES: CC(N(C(=O)c1noc(c1)COc1cccc2c1nccc2)Cc1nccn1C)C
• InChI: InChI=1S/C22H23N5O3/c1-15(2)27(13-20-23-10-11-26(20)3)22(28)18-12-17(30-25-18)14-29-19-8-4-6-16-7-5-9-24-21(16)19/h4-12,15H,13-14H2,1-3H3
• InChIKey: AMXZZNVSFWULLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.79296
• LogD (pH = 7.4): 2.3246589
• Log P: 2.3423202
• Molar Refractivity: 111.8329 cm^3
• Polarizability: 43.414146 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.93
• LOG S: -4.02
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 6