3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-[(3-fluorophenyl)methyl]-3-methylurea

• ChemBase ID: 512626
• Molecular Formular: C16H20FN3OS
• Molecular Mass: 321.4129032
• Monoisotopic Mass: 321.1311115
• SMILES: c1(nc(sc1C)C)C(N(C(=O)NCc1cc(F)ccc1)C)C
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C16H20FN3OS/c1-10(15-11(2)22-12(3)19-15)20(4)16(21)18-9-13-6-5-7-14(17)8-13/h5-8,10H,9H2,1-4H3,(H,18,21)
• InChIKey: FLYGEJFRJBGZBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-[(3-fluorophenyl)methyl]-3-methylurea
• IUPAC Traditional name: 3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-[(3-fluorophenyl)methyl]-3-methylurea
• Synonyms: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N'-(3-fluorobenzyl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.208707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.973519
• LogD (pH = 7.4): 2.9767554
• Log P: 2.9767969
• Molar Refractivity: 85.9514 cm^3
• Polarizability: 32.463223 Å^3
• Polar Surface Area: 45.23 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: 2.45
• LOG S: -3.64
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4