ethyl 3-[(2-cyclohexyl-1,3-benzoxazol-6-yl)formamido]propanoate

• ChemBase ID: 597301
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: n1c(oc2c1ccc(C(=O)NCCC(=O)OCC)c2)C1CCCCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C19H24N2O4/c1-2-24-17(22)10-11-20-18(23)14-8-9-15-16(12-14)25-19(21-15)13-6-4-3-5-7-13/h8-9,12-13H,2-7,10-11H2,1H3,(H,20,23)
• InChIKey: FYBHCHQYYIRBLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2-cyclohexyl-1,3-benzoxazol-6-yl)formamido]propanoate
• IUPAC Traditional name: ethyl 3-[(2-cyclohexyl-1,3-benzoxazol-6-yl)formamido]propanoate
• Synonyms: ethyl N-[(2-cyclohexyl-1,3-benzoxazol-6-yl)carbonyl]-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8484435
• LogD (pH = 7.4): 2.8484466
• Log P: 2.8484468
• Molar Refractivity: 92.6428 cm^3
• Polarizability: 36.880596 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.95
• LOG S: -5.83
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5