3-{ethyl[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 322599
• Molecular Formular: C15H20N2O4S
• Molecular Mass: 324.3953
• Monoisotopic Mass: 324.11437813
• SMILES: S1(=O)(=O)CC(N(CCn2c(=O)oc3c2cccc3)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C15H20N2O4S/c1-2-16(12-7-10-22(19,20)11-12)8-9-17-13-5-3-4-6-14(13)21-15(17)18/h3-6,12H,2,7-11H2,1H3
• InChIKey: APMIXAZVIUCPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{ethyl[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{ethyl[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]amino}-1λ^6-thiolane-1,1-dione
• Synonyms: 3-{2-[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8112195
• LogD (pH = 7.4): 0.28262338
• Log P: 0.35122877
• Molar Refractivity: 82.6988 cm^3
• Polarizability: 33.05254 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.76
• LOG S: -1.21
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 5