N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]oxolane-3-carboxamide

• ChemBase ID: 572851
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: n1c(oc2c1cccc2)SCCNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCCSc1nc2c(o1)cccc2
• InChI: InChI=1S/C14H16N2O3S/c17-13(10-5-7-18-9-10)15-6-8-20-14-16-11-3-1-2-4-12(11)19-14/h1-4,10H,5-9H2,(H,15,17)
• InChIKey: BTTWSIGWJZHAKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]oxolane-3-carboxamide
• IUPAC Traditional name: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]oxolane-3-carboxamide
• Synonyms: N-[2-(1,3-benzoxazol-2-ylthio)ethyl]tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.068257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5268544
• LogD (pH = 7.4): 1.5268545
• Log P: 1.5268545
• Molar Refractivity: 76.5478 cm^3
• Polarizability: 30.973722 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -2.82
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5