1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-methyl-3-[1-(thiophen-2-yl)ethyl]urea

• ChemBase ID: 353266
• Molecular Formular: C18H22ClN3O2S
• Molecular Mass: 379.90418
• Monoisotopic Mass: 379.11212564
• SMILES: C(=O)(N(C(c1sccc1)C)C)Nc1cc(N2CCOCC2)ccc1Cl
• Canonical SMILES: O=C(N(C(c1cccs1)C)C)Nc1cc(ccc1Cl)N1CCOCC1
• InChI: InChI=1S/C18H22ClN3O2S/c1-13(17-4-3-11-25-17)21(2)18(23)20-16-12-14(5-6-15(16)19)22-7-9-24-10-8-22/h3-6,11-13H,7-10H2,1-2H3,(H,20,23)
• InChIKey: PYOYUZJOYODBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-methyl-3-[1-(thiophen-2-yl)ethyl]urea
• IUPAC Traditional name: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-methyl-3-[1-(thiophen-2-yl)ethyl]urea
• Synonyms: N'-(2-chloro-5-morpholin-4-ylphenyl)-N-methyl-N-[1-(2-thienyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.971526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8722785
• LogD (pH = 7.4): 3.8722694
• Log P: 3.8722804
• Molar Refractivity: 103.6203 cm^3
• Polarizability: 38.64656 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.88
• LOG S: -4.43
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4