3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase ID: 737880
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: n1c(scc1CC)CNC(=O)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)Nc1ccccc1OCC1CCCO1
• InChI: InChI=1S/C18H23N3O3S/c1-2-13-12-25-17(20-13)10-19-18(22)21-15-7-3-4-8-16(15)24-11-14-6-5-9-23-14/h3-4,7-8,12,14H,2,5-6,9-11H2,1H3,(H2,19,21,22)
• InChIKey: ZFEBBYRYOCKDBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.958102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6502178
• LogD (pH = 7.4): 2.6503298
• Log P: 2.650343
• Molar Refractivity: 97.5787 cm^3
• Polarizability: 37.196865 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -4.28
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 7