N-[2-(4-{[2-(4-chloro-2-methylphenoxy)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide

• ChemBase ID: 331752
• Molecular Formular: C26H28ClN3O4
• Molecular Mass: 481.97122
• Monoisotopic Mass: 481.17683407
• SMILES: c1(nc(c(o1)C)CNC(=O)C(Oc1c(cc(cc1)Cl)C)C)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(C(Oc1ccc(cc1C)Cl)C)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C26H28ClN3O4/c1-15-13-19(27)11-12-23(15)33-17(3)24(31)28-14-22-16(2)34-26(30-22)20-9-4-5-10-21(20)29-25(32)18-7-6-8-18/h4-5,9-13,17-18H,6-8,14H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: KAFANBTTWWTDII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.090736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.8307614
• LogD (pH = 7.4): 4.8307567
• Log P: 4.830765
• Molar Refractivity: 141.5789 cm^3
• Polarizability: 50.5089 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.43
• LOG S: -6.47
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 8