N-[3-(4-{[2-(2-methoxyphenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-methylbutanamide

• ChemBase ID: 440083
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: n1c(oc(c1CNC(=O)Cc1c(OC)cccc1)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: COc1ccccc1CC(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)CC(C)C
• InChI: InChI=1S/C25H29N3O4/c1-16(2)12-24(30)27-20-10-7-9-19(13-20)25-28-21(17(3)32-25)15-26-23(29)14-18-8-5-6-11-22(18)31-4/h5-11,13,16H,12,14-15H2,1-4H3,(H,26,29)(H,27,30)
• InChIKey: LWFNXFBAMWPBIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.422428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5120537
• LogD (pH = 7.4): 3.5120578
• Log P: 3.5120583
• Molar Refractivity: 134.2383 cm^3
• Polarizability: 47.59163 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.27
• LOG S: -6.33
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 7