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

• ChemBase ID: 363307
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: n1c(oc2c1ccc(C(=O)NCCCC(=O)OC)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1ccc2c(c1)oc(n2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H22N2O5/c1-26-16-8-5-14(6-9-16)12-19-23-17-10-7-15(13-18(17)28-19)21(25)22-11-3-4-20(24)27-2/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,25)
• InChIKey: RARWZRBWYIYRMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.460704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3434637
• LogD (pH = 7.4): 2.3434663
• Log P: 2.3434663
• Molar Refractivity: 102.6321 cm^3
• Polarizability: 40.51035 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 3.12
• LOG S: -5.3