4-[3-(5-methylfuran-2-yl)benzoyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 707258
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: S1(=O)(=O)CCN(C(=O)c2cc(c3oc(cc3)C)ccc2)CC1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H17NO4S/c1-12-5-6-15(21-12)13-3-2-4-14(11-13)16(18)17-7-9-22(19,20)10-8-17/h2-6,11H,7-10H2,1H3
• InChIKey: HZJLCVACVMDANP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(5-methylfuran-2-yl)benzoyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[3-(5-methylfuran-2-yl)benzoyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[3-(5-methyl-2-furyl)benzoyl]thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8386283
• LogD (pH = 7.4): 0.83862835
• Log P: 0.83862835
• Molar Refractivity: 83.2084 cm^3
• Polarizability: 33.55637 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.58
• LOG S: -2.02
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2