1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)urea

• ChemBase ID: 853411
• Molecular Formular: C15H18ClN3O4S
• Molecular Mass: 371.83912
• Monoisotopic Mass: 371.07065475
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1cc(N2CCOCC2)ccc1Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)N1CCOCC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H18ClN3O4S/c16-13-2-1-12(19-4-6-23-7-5-19)9-14(13)18-15(20)17-11-3-8-24(21,22)10-11/h1-3,8-9,11H,4-7,10H2,(H2,17,18,20)
• InChIKey: ZONKZBUDGVJHMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)urea
• IUPAC Traditional name: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)urea
• Synonyms: N-(2-chloro-5-morpholin-4-ylphenyl)-N'-(1,1-dioxido-2,3-dihydro-3-thienyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.075136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6909213
• LogD (pH = 7.4): 0.69091445
• Log P: 0.69092315
• Molar Refractivity: 93.2634 cm^3
• Polarizability: 35.54029 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -2.29
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3