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

• ChemBase ID: 611539
• Molecular Formular: C20H19ClN2O4
• Molecular Mass: 386.82886
• Monoisotopic Mass: 386.10333478
• SMILES: n1c(oc2c1ccc(C(=O)NCCCC(=O)OC)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)CCCNC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H19ClN2O4/c1-26-19(24)6-3-9-22-20(25)14-7-8-16-17(12-14)27-18(23-16)11-13-4-2-5-15(21)10-13/h2,4-5,7-8,10,12H,3,6,9,11H2,1H3,(H,22,25)
• InChIKey: XOBNHCDKSAPCJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460679
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1051798
• LogD (pH = 7.4): 3.1051822
• Log P: 3.1051824
• Molar Refractivity: 100.9737 cm^3
• Polarizability: 39.867096 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: 3.91
• LOG S: -6.19
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 7