N-[4-(4-{[2-(3,4-dimethoxyphenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-3-carboxamide

• ChemBase ID: 760293
• Molecular Formular: C27H26N4O5
• Molecular Mass: 486.51914
• Monoisotopic Mass: 486.19031995
• SMILES: n1c(oc(c1CNC(=O)Cc1cc(c(cc1)OC)OC)C)c1ccc(NC(=O)c2cnccc2)cc1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)c1cccnc1
• InChI: InChI=1S/C27H26N4O5/c1-17-22(16-29-25(32)14-18-6-11-23(34-2)24(13-18)35-3)31-27(36-17)19-7-9-21(10-8-19)30-26(33)20-5-4-12-28-15-20/h4-13,15H,14,16H2,1-3H3,(H,29,32)(H,30,33)
• InChIKey: AEPAAJIERAARHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[2-(3,4-dimethoxyphenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[4-(4-{[2-(3,4-dimethoxyphenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-3-carboxamide
• Synonyms: N-{4-[4-({[(3,4-dimethoxyphenyl)acetyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.59119
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.554817
• LogD (pH = 7.4): 2.5587127
• Log P: 2.5587654
• Molar Refractivity: 145.4386 cm^3
• Polarizability: 51.426342 Å^3
• Polar Surface Area: 115.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.19
• LOG S: -5.78
• Polar Surface Area: 115.58 Å^2
• Rotatable Bonds: 7