N-{[3-(methylsulfanyl)phenyl]methyl}-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 389459
• Molecular Formular: C19H20N2O2S
• Molecular Mass: 340.4393
• Monoisotopic Mass: 340.12454889
• SMILES: n1c(oc2c1cc(C(=O)NCc1cc(SC)ccc1)cc2)C(C)C
• Canonical SMILES: CSc1cccc(c1)CNC(=O)c1ccc2c(c1)nc(o2)C(C)C
• InChI: InChI=1S/C19H20N2O2S/c1-12(2)19-21-16-10-14(7-8-17(16)23-19)18(22)20-11-13-5-4-6-15(9-13)24-3/h4-10,12H,11H2,1-3H3,(H,20,22)
• InChIKey: RELFBZTXKXZGHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(methylsulfanyl)phenyl]methyl}-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-isopropyl-N-[3-(methylthio)benzyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1134577
• LogD (pH = 7.4): 4.1134586
• Log P: 4.113459
• Molar Refractivity: 97.7118 cm^3
• Polarizability: 38.42961 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.42
• LOG S: -5.75
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3