ethyl 3-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]formamido}propanoate

• ChemBase ID: 681884
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCC(=O)OCC)c2
• Canonical SMILES: CCOC(=O)CCNC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C22H24N2O4/c1-2-27-21(25)13-14-23-22(26)17-11-12-19-18(15-17)24-20(28-19)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,15H,2,6,9-10,13-14H2,1H3,(H,23,26)
• InChIKey: QXDPBHFQUFTPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]formamido}propanoate
• IUPAC Traditional name: ethyl 3-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]formamido}propanoate
• Synonyms: ethyl N-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.495907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4584203
• LogD (pH = 7.4): 3.4584217
• Log P: 3.4584217
• Molar Refractivity: 105.3645 cm^3
• Polarizability: 41.594967 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.3
• LOG S: -6.56
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 8