3-{2-[methyl(thian-4-yl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 839603
• Molecular Formular: C15H20N2O2S
• Molecular Mass: 292.3965
• Monoisotopic Mass: 292.12454889
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(C1CCSCC1)C
• Canonical SMILES: CN(C1CCSCC1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C15H20N2O2S/c1-16(12-6-10-20-11-7-12)8-9-17-13-4-2-3-5-14(13)19-15(17)18/h2-5,12H,6-11H2,1H3
• InChIKey: ARIKGWKMMFGNPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[methyl(thian-4-yl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[methyl(thian-4-yl)amino]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[methyl(tetrahydro-2H-thiopyran-4-yl)amino]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2082291
• LogD (pH = 7.4): 0.3010119
• Log P: 2.0669975
• Molar Refractivity: 81.8523 cm^3
• Polarizability: 31.896233 Å^3
• Polar Surface Area: 32.78 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: 2.43
• LOG S: -2.4
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 4