2-cyclohexyl-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 502406
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: n1c(oc2c1ccc(C(=O)N[C@@H](CCSC)CO)c2)C1CCCCC1
• Canonical SMILES: CSCC[C@H](NC(=O)c1ccc2c(c1)oc(n2)C1CCCCC1)CO
• InChI: InChI=1S/C19H26N2O3S/c1-25-10-9-15(12-22)20-18(23)14-7-8-16-17(11-14)24-19(21-16)13-5-3-2-4-6-13/h7-8,11,13,15,22H,2-6,9-10,12H2,1H3,(H,20,23)/t15-/m0/s1
• InChIKey: WZISKAGWGCOEDW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclohexyl-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclohexyl-N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.422027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0086467
• LogD (pH = 7.4): 3.00865
• Log P: 3.00865
• Molar Refractivity: 100.1409 cm^3
• Polarizability: 39.78733 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.5
• LOG S: -5.38
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6