1-{3-[(3-methoxyphenyl)methyl]-1,2-oxazole-5-carbonyl}azocane

• ChemBase ID: 334085
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c1(C(=O)N2CCCCCCC2)cc(no1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cc1noc(c1)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C19H24N2O3/c1-23-17-9-7-8-15(13-17)12-16-14-18(24-20-16)19(22)21-10-5-3-2-4-6-11-21/h7-9,13-14H,2-6,10-12H2,1H3
• InChIKey: OVTUIFFYLAWUFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3-methoxyphenyl)methyl]-1,2-oxazole-5-carbonyl}azocane
• IUPAC Traditional name: 1-{3-[(3-methoxyphenyl)methyl]-1,2-oxazole-5-carbonyl}azocane
• Synonyms: 1-{[3-(3-methoxybenzyl)-5-isoxazolyl]carbonyl}azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1033266
• LogD (pH = 7.4): 3.103327
• Log P: 3.103327
• Molar Refractivity: 93.3699 cm^3
• Polarizability: 35.194168 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.4
• LOG S: -3.57
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3