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

• ChemBase ID: 736262
• Molecular Formular: C23H26N2O4S
• Molecular Mass: 426.52854
• Monoisotopic Mass: 426.16132832
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NC(C(=O)OC)CCSC)c2
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C23H26N2O4S/c1-28-23(27)18(13-14-30-2)25-22(26)17-11-12-20-19(15-17)24-21(29-20)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,18H,6,9-10,13-14H2,1-2H3,(H,25,26)
• InChIKey: ALLAXUFLNVWPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.523051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.084792
• LogD (pH = 7.4): 4.0847936
• Log P: 4.0847936
• Molar Refractivity: 117.4991 cm^3
• Polarizability: 46.497265 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.12
• LOG S: -7.15
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 9