1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-phenylazepane

• ChemBase ID: 638350
• Molecular Formular: C25H28N2O3
• Molecular Mass: 404.50142
• Monoisotopic Mass: 404.20999277
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C25H28N2O3/c1-18-10-11-22(15-19(18)2)29-17-23-16-24(26-30-23)25(28)27-13-6-9-21(12-14-27)20-7-4-3-5-8-20/h3-5,7-8,10-11,15-16,21H,6,9,12-14,17H2,1-2H3
• InChIKey: HCUONUUVGSDEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-phenylazepane
• IUPAC Traditional name: 1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-phenylazepane
• Synonyms: 1-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-phenylazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2510376
• LogD (pH = 7.4): 5.2510376
• Log P: 5.2510376
• Molar Refractivity: 118.4221 cm^3
• Polarizability: 44.702602 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.9
• LOG S: -6.24
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5