N-[2-(methylsulfanyl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 506327
• Molecular Formular: C20H22N2O2S
• Molecular Mass: 354.46588
• Monoisotopic Mass: 354.14019895
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCSC)c2
• Canonical SMILES: CSCCNC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C20H22N2O2S/c1-25-13-12-21-20(23)16-10-11-18-17(14-16)22-19(24-18)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-11,14H,5,8-9,12-13H2,1H3,(H,21,23)
• InChIKey: SLYGEORKCKSYRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylsulfanyl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(methylsulfanyl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[2-(methylthio)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.033091
• LogD (pH = 7.4): 4.0330925
• Log P: 4.033093
• Molar Refractivity: 102.1887 cm^3
• Polarizability: 40.21891 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.26
• LOG S: -6.26
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 7