methyl (2S)-2-[(2-cyclohexyl-1,3-benzoxazol-6-yl)formamido]-2-phenylacetate

• ChemBase ID: 659538
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: n1c(oc2c1ccc(C(=O)N[C@H](C(=O)OC)c1ccccc1)c2)C1CCCCC1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C23H24N2O4/c1-28-23(27)20(15-8-4-2-5-9-15)25-21(26)17-12-13-18-19(14-17)29-22(24-18)16-10-6-3-7-11-16/h2,4-5,8-9,12-14,16,20H,3,6-7,10-11H2,1H3,(H,25,26)/t20-/m0/s1
• InChIKey: RHXOLDQLDAQJFC-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(2-cyclohexyl-1,3-benzoxazol-6-yl)formamido]-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-[(2-cyclohexyl-1,3-benzoxazol-6-yl)formamido]-2-phenylacetate
• Synonyms: methyl (2S)-{[(2-cyclohexyl-1,3-benzoxazol-6-yl)carbonyl]amino}(phenyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.452615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1910524
• LogD (pH = 7.4): 4.1910553
• Log P: 4.1910553
• Molar Refractivity: 107.5527 cm^3
• Polarizability: 42.779293 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.75
• LOG S: -6.67
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5