methyl 3-cyclohexaneamido-5-{[(4-methyl-1,3-oxazol-5-yl)formamido]methyl}benzoate

• ChemBase ID: 537660
• Molecular Formular: C21H25N3O5
• Molecular Mass: 399.4403
• Monoisotopic Mass: 399.17942092
• SMILES: c1(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)C3CCCCC3)c2)c(nco1)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ocnc2C)cc(c1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C21H25N3O5/c1-13-18(29-12-23-13)20(26)22-11-14-8-16(21(27)28-2)10-17(9-14)24-19(25)15-6-4-3-5-7-15/h8-10,12,15H,3-7,11H2,1-2H3,(H,22,26)(H,24,25)
• InChIKey: CTHMNFMWAWMMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclohexaneamido-5-{[(4-methyl-1,3-oxazol-5-yl)formamido]methyl}benzoate
• IUPAC Traditional name: methyl 3-cyclohexaneamido-5-{[(4-methyl-1,3-oxazol-5-yl)formamido]methyl}benzoate
• Synonyms: methyl 3-[(cyclohexylcarbonyl)amino]-5-({[(4-methyl-1,3-oxazol-5-yl)carbonyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.008195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1199872
• LogD (pH = 7.4): 2.119978
• Log P: 2.1199875
• Molar Refractivity: 107.9146 cm^3
• Polarizability: 40.19867 Å^3
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.6
• LOG S: -5.62
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 6