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

• ChemBase ID: 313954
• Molecular Formular: C21H22N2O6
• Molecular Mass: 398.40918
• Monoisotopic Mass: 398.14778643
• SMILES: n1c(oc2c1ccc(C(=O)NCCC(=O)OC)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H22N2O6/c1-26-16-7-4-13(10-18(16)27-2)11-19-23-15-6-5-14(12-17(15)29-19)21(25)22-9-8-20(24)28-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,22,25)
• InChIKey: IMVYAJFMIQYIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl}formamido)propanoate
• IUPAC Traditional name: methyl 3-({2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl}formamido)propanoate
• Synonyms: methyl N-{[2-(3,4-dimethoxybenzyl)-1,3-benzoxazol-6-yl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Polarizability: 41.207115 Å^3
• Polar Surface Area: 99.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.453564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8971313
• LogD (pH = 7.4): 1.8971338
• Log P: 1.8971338
• Molar Refractivity: 104.3403 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 99.89 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1
• Log P: 2.52
• LOG S: -4.64