1-[2-(2-ethoxyethoxy)phenyl]-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-3-methylurea

• ChemBase ID: 584250
• Molecular Formular: C16H24N2O6S
• Molecular Mass: 372.43656
• Monoisotopic Mass: 372.1355075
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)Nc2c(OCCOCC)cccc2)C)[C@@H](C1)O
• Canonical SMILES: CCOCCOc1ccccc1NC(=O)N([C@@H]1CS(=O)(=O)C[C@H]1O)C
• InChI: InChI=1S/C16H24N2O6S/c1-3-23-8-9-24-15-7-5-4-6-12(15)17-16(20)18(2)13-10-25(21,22)11-14(13)19/h4-7,13-14,19H,3,8-11H2,1-2H3,(H,17,20)/t13-,14-/m1/s1
• InChIKey: LEEKYRNXDDOKQE-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-ethoxyethoxy)phenyl]-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-methylurea
• IUPAC Traditional name: 1-[2-(2-ethoxyethoxy)phenyl]-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-methylurea
• Synonyms: N'-[2-(2-ethoxyethoxy)phenyl]-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.852247
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4332873
• LogD (pH = 7.4): -0.4333017
• Log P: -0.4332871
• Molar Refractivity: 92.8809 cm^3
• Polarizability: 36.626408 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.63
• LOG S: -2.69
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 7