8-({3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline

• ChemBase ID: 638801
• Molecular Formular: C25H23N3O4
• Molecular Mass: 429.46782
• Monoisotopic Mass: 429.16885623
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)noc(c1)COc1c2ncccc2ccc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C25H23N3O4/c1-30-19-9-2-7-18(14-19)22-10-5-13-28(22)25(29)21-15-20(32-27-21)16-31-23-11-3-6-17-8-4-12-26-24(17)23/h2-4,6-9,11-12,14-15,22H,5,10,13,16H2,1H3
• InChIKey: YDUXXXHVGYLRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• IUPAC Traditional name: 8-({3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• Synonyms: 8-[(3-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-5-isoxazolyl)methoxy]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6975262
• LogD (pH = 7.4): 3.6984463
• Log P: 3.698458
• Molar Refractivity: 119.1614 cm^3
• Polarizability: 46.622498 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.79
• LOG S: -5.45
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5