3-methoxy-N-[(2-{4-[3-(4-methoxyphenyl)propanamido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]propanamide

• ChemBase ID: 330545
• Molecular Formular: C25H29N3O5
• Molecular Mass: 451.51486
• Monoisotopic Mass: 451.21072104
• SMILES: n1c(oc(c1CNC(=O)CCOC)C)c1ccc(NC(=O)CCc2ccc(cc2)OC)cc1
• Canonical SMILES: COCCC(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H29N3O5/c1-17-22(16-26-23(29)14-15-31-2)28-25(33-17)19-7-9-20(10-8-19)27-24(30)13-6-18-4-11-21(32-3)12-5-18/h4-5,7-12H,6,13-16H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: LDGNUOBHPJYXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-[(2-{4-[3-(4-methoxyphenyl)propanamido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-methoxy-N-[(2-{4-[3-(4-methoxyphenyl)propanamido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]propanamide
• Synonyms: 3-methoxy-N-{[2-(4-{[3-(4-methoxyphenyl)propanoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.414988
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5873895
• LogD (pH = 7.4): 2.587394
• Log P: 2.5873945
• Molar Refractivity: 136.2156 cm^3
• Polarizability: 48.291943 Å^3
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.32
• LOG S: -5.54
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 9