methyl 4-({2-[(2-fluorophenyl)methyl]-1,3-benzoxazol-6-yl}formamido)butanoate

• ChemBase ID: 678945
• Molecular Formular: C20H19FN2O4
• Molecular Mass: 370.3742632
• Monoisotopic Mass: 370.13288532
• SMILES: n1c(oc2c1ccc(C(=O)NCCCC(=O)OC)c2)Cc1c(F)cccc1
• Canonical SMILES: COC(=O)CCCNC(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F
• InChI: InChI=1S/C20H19FN2O4/c1-26-19(24)7-4-10-22-20(25)14-8-9-16-17(11-14)27-18(23-16)12-13-5-2-3-6-15(13)21/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,22,25)
• InChIKey: OLPCEMMLHPESLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({2-[(2-fluorophenyl)methyl]-1,3-benzoxazol-6-yl}formamido)butanoate
• IUPAC Traditional name: methyl 4-({2-[(2-fluorophenyl)methyl]-1,3-benzoxazol-6-yl}formamido)butanoate
• Synonyms: methyl 4-({[2-(2-fluorobenzyl)-1,3-benzoxazol-6-yl]carbonyl}amino)butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6438372
• LogD (pH = 7.4): 2.6438396
• Log P: 2.6438396
• Molar Refractivity: 96.3853 cm^3
• Polarizability: 37.672894 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -5.53
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 7