N-[(3R)-4-hydroxy-3-methylbutyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 365822
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCC[C@H](CO)C
• Canonical SMILES: OC[C@@H](CCNC(=O)c1noc(c1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C19H21N3O4/c1-13(11-23)7-9-21-19(24)16-10-15(26-22-16)12-25-17-6-2-4-14-5-3-8-20-18(14)17/h2-6,8,10,13,23H,7,9,11-12H2,1H3,(H,21,24)/t13-/m1/s1
• InChIKey: JNAMCLOQUFDSKH-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R)-4-hydroxy-3-methylbutyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3R)-4-hydroxy-3-methylbutyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[(3R)-4-hydroxy-3-methylbutyl]-5-[(quinolin-8-yloxy)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.18016
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.693677
• LogD (pH = 7.4): 1.6945907
• Log P: 1.6946088
• Molar Refractivity: 96.2516 cm^3
• Polarizability: 37.71188 Å^3
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.24
• LOG S: -3.31
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 8