2-(azepan-1-yl)-N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase ID: 482839
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(noc(c1)CNC(=O)CN1CCCCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(c1)CNC(=O)CN1CCCCCC1
• InChI: InChI=1S/C19H25N3O3/c1-24-18-9-5-4-8-16(18)17-12-15(25-21-17)13-20-19(23)14-22-10-6-2-3-7-11-22/h4-5,8-9,12H,2-3,6-7,10-11,13-14H2,1H3,(H,20,23)
• InChIKey: UEOSYPSLNMJKRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-(azepan-1-yl)-N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}acetamide
• Synonyms: 2-azepan-1-yl-N-{[3-(2-methoxyphenyl)isoxazol-5-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.329778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.122088276
• LogD (pH = 7.4): 1.815296
• Log P: 2.264245
• Molar Refractivity: 96.6941 cm^3
• Polarizability: 38.360806 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -3.95
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6