3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-(4-ethoxy-2-fluorophenyl)-3-methylurea

• ChemBase ID: 792760
• Molecular Formular: C17H22FN3O2S
• Molecular Mass: 351.4388832
• Monoisotopic Mass: 351.14167618
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Nc1c(cc(cc1)OCC)F)C)C
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C17H22FN3O2S/c1-6-23-13-7-8-15(14(18)9-13)20-17(22)21(5)10(2)16-11(3)24-12(4)19-16/h7-10H,6H2,1-5H3,(H,20,22)
• InChIKey: FROMBZJJBYOASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.611831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.465751
• LogD (pH = 7.4): 3.4689622
• Log P: 3.469029
• Molar Refractivity: 94.109 cm^3
• Polarizability: 34.999195 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -4.16
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5