2-(2-methoxyethyl)-6-(thiomorpholine-4-carbonyl)-1,3-benzoxazole

• ChemBase ID: 396872
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: n1c(oc2c1ccc(C(=O)N1CCSCC1)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N1CCSCC1
• InChI: InChI=1S/C15H18N2O3S/c1-19-7-4-14-16-12-3-2-11(10-13(12)20-14)15(18)17-5-8-21-9-6-17/h2-3,10H,4-9H2,1H3
• InChIKey: AMPTVEBLBKTJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-6-(thiomorpholine-4-carbonyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(2-methoxyethyl)-6-(thiomorpholine-4-carbonyl)-1,3-benzoxazole
• Synonyms: 2-(2-methoxyethyl)-6-(thiomorpholin-4-ylcarbonyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1649697
• LogD (pH = 7.4): 1.1649725
• Log P: 1.1649725
• Molar Refractivity: 82.5485 cm^3
• Polarizability: 32.501774 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.39
• LOG S: -1.77
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4