2-butyl-5-(thiomorpholine-4-carbonyl)-1,3-benzoxazole

• ChemBase ID: 765884
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)N1CCSCC1)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1CCSCC1
• InChI: InChI=1S/C16H20N2O2S/c1-2-3-4-15-17-13-11-12(5-6-14(13)20-15)16(19)18-7-9-21-10-8-18/h5-6,11H,2-4,7-10H2,1H3
• InChIKey: ILXAEZJJMWTOBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-5-(thiomorpholine-4-carbonyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-butyl-5-(thiomorpholine-4-carbonyl)-1,3-benzoxazole
• Synonyms: 2-butyl-5-(4-thiomorpholinylcarbonyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6917531
• LogD (pH = 7.4): 2.6917546
• Log P: 2.6917546
• Molar Refractivity: 85.2246 cm^3
• Polarizability: 33.64436 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -3.74
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2