3-(1,1-dioxo-1λ6-thiolan-3-yl)-3-(2-hydroxyethyl)-1-[3-(1,3-oxazol-5-yl)phenyl]urea

• ChemBase ID: 691513
• Molecular Formular: C16H19N3O5S
• Molecular Mass: 365.40416
• Monoisotopic Mass: 365.10454172
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2cc(c3ocnc3)ccc2)CCO)CC1
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)C(=O)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C16H19N3O5S/c20-6-5-19(14-4-7-25(22,23)10-14)16(21)18-13-3-1-2-12(8-13)15-9-17-11-24-15/h1-3,8-9,11,14,20H,4-7,10H2,(H,18,21)
• InChIKey: YMNRRVLYPBGISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(2-hydroxyethyl)-1-[3-(1,3-oxazol-5-yl)phenyl]urea
• IUPAC Traditional name: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(2-hydroxyethyl)-1-[3-(1,3-oxazol-5-yl)phenyl]urea
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-hydroxyethyl)-N'-[3-(1,3-oxazol-5-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.121984
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0761436
• LogD (pH = 7.4): -1.0761386
• Log P: -1.0761378
• Molar Refractivity: 91.9575 cm^3
• Polarizability: 36.607582 Å^3
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.1
• LOG S: -2.23
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 5