methyl 4-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]formamido}butanoate

• ChemBase ID: 788206
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCCC(=O)OC)c2
• Canonical SMILES: COC(=O)CCCNC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C22H24N2O4/c1-27-21(25)11-6-14-23-22(26)17-12-13-19-18(15-17)24-20(28-19)10-5-9-16-7-3-2-4-8-16/h2-4,7-8,12-13,15H,5-6,9-11,14H2,1H3,(H,23,26)
• InChIKey: VXAVWRVJDLJFLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]formamido}butanoate
• IUPAC Traditional name: methyl 4-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]formamido}butanoate
• Synonyms: methyl 4-({[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]carbonyl}amino)butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503019
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3902733
• LogD (pH = 7.4): 3.390275
• Log P: 3.390275
• Molar Refractivity: 105.3709 cm^3
• Polarizability: 41.59497 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: 4.11
• LOG S: -6.28
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 9