ethyl 2-(4-{5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carbonyl}morpholin-3-yl)acetate

• ChemBase ID: 486540
• Molecular Formular: C22H23N3O6
• Molecular Mass: 425.43452
• Monoisotopic Mass: 425.15868547
• SMILES: c1(C(=O)N2C(CC(=O)OCC)COCC2)noc(c1)COc1c2ncccc2ccc1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C22H23N3O6/c1-2-29-20(26)11-16-13-28-10-9-25(16)22(27)18-12-17(31-24-18)14-30-19-7-3-5-15-6-4-8-23-21(15)19/h3-8,12,16H,2,9-11,13-14H2,1H3
• InChIKey: LEELVQGPJMTBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-{5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carbonyl}morpholin-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-{5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carbonyl}morpholin-3-yl)acetate
• Synonyms: ethyl [4-({5-[(8-quinolinyloxy)methyl]-3-isoxazolyl}carbonyl)-3-morpholinyl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7241246
• LogD (pH = 7.4): 1.7250445
• Log P: 1.7250563
• Molar Refractivity: 109.9208 cm^3
• Polarizability: 43.384953 Å^3
• Polar Surface Area: 103.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.21
• LOG S: -3.43
• Polar Surface Area: 103.99 Å^2
• Rotatable Bonds: 6