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

• ChemBase ID: 696420
• Molecular Formular: C27H31N3O5
• Molecular Mass: 477.55214
• Monoisotopic Mass: 477.22637111
• SMILES: c1(nc(c(o1)C)CNC(=O)CCc1cc(c(cc1)OC)OC)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: COc1ccc(cc1OC)CCC(=O)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C27H31N3O5/c1-17-22(16-28-25(31)14-12-18-11-13-23(33-2)24(15-18)34-3)30-27(35-17)20-9-4-5-10-21(20)29-26(32)19-7-6-8-19/h4-5,9-11,13,15,19H,6-8,12,14,16H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: UALGAZPJMOIEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.622463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5911937
• LogD (pH = 7.4): 3.5911944
• Log P: 3.591197
• Molar Refractivity: 143.5262 cm^3
• Polarizability: 51.234905 Å^3
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.77
• LOG S: -5.71
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 8