3-({[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}amino)-N-(2,4,6-trimethylphenyl)propanamide

• ChemBase ID: 726973
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(cc(no1)CNCCC(=O)Nc1c(cc(cc1C)C)C)c1occc1
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)C)CCNCc1noc(c1)c1ccco1
• InChI: InChI=1S/C20H23N3O3/c1-13-9-14(2)20(15(3)10-13)22-19(24)6-7-21-12-16-11-18(26-23-16)17-5-4-8-25-17/h4-5,8-11,21H,6-7,12H2,1-3H3,(H,22,24)
• InChIKey: RLJBJLZWWBWEDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}amino)-N-(2,4,6-trimethylphenyl)propanamide
• IUPAC Traditional name: 3-({[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}amino)-N-(2,4,6-trimethylphenyl)propanamide
• Synonyms: 3-({[5-(2-furyl)isoxazol-3-yl]methyl}amino)-N-mesitylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.865934
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2199141
• LogD (pH = 7.4): 2.8815815
• Log P: 3.2946472
• Molar Refractivity: 101.8153 cm^3
• Polarizability: 39.11959 Å^3
• Polar Surface Area: 80.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.47
• LOG S: -3.88
• Polar Surface Area: 80.3 Å^2
• Rotatable Bonds: 7