N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3,4-dimethylbenzamide

• ChemBase ID: 331163
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc(c(cc1)C)C)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1ccc(c(c1)C)C)CC1CCCC1
• InChI: InChI=1S/C27H31N3O3/c1-17-12-13-21(14-18(17)2)26(32)28-16-24-19(3)33-27(30-24)22-10-6-7-11-23(22)29-25(31)15-20-8-4-5-9-20/h6-7,10-14,20H,4-5,8-9,15-16H2,1-3H3,(H,28,32)(H,29,31)
• InChIKey: JPTWBPZVULCMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3,4-dimethylbenzamide
• IUPAC Traditional name: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3,4-dimethylbenzamide
• Synonyms: N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3,4-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.733704
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.141815
• LogD (pH = 7.4): 5.141816
• Log P: 5.1418185
• Molar Refractivity: 141.2059 cm^3
• Polarizability: 49.50259 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.02
• LOG S: -7.81
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7