1-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-3-(thiolan-3-yl)urea

• ChemBase ID: 599338
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: C(=O)(Nc1ccc(OCC(=O)N2CCOCC2)cc1)NC1CCSC1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC(=O)N1CCOCC1)NC1CCSC1
• InChI: InChI=1S/C17H23N3O4S/c21-16(20-6-8-23-9-7-20)11-24-15-3-1-13(2-4-15)18-17(22)19-14-5-10-25-12-14/h1-4,14H,5-12H2,(H2,18,19,22)
• InChIKey: JVTBHRIZPYVNQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-3-(thiolan-3-yl)urea
• IUPAC Traditional name: 1-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-3-(thiolan-3-yl)urea
• Synonyms: N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N'-(tetrahydro-3-thienyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.14987
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48010084
• LogD (pH = 7.4): 0.48010078
• Log P: 0.48010087
• Molar Refractivity: 97.474 cm^3
• Polarizability: 37.151928 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.32
• LOG S: -3.45
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5