3-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[2-(2-methoxyethoxy)phenyl]urea

• ChemBase ID: 715398
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: n1c(sc2c1CCC2)CCNC(=O)Nc1c(OCCOC)cccc1
• Canonical SMILES: COCCOc1ccccc1NC(=O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C18H23N3O3S/c1-23-11-12-24-15-7-3-2-5-13(15)21-18(22)19-10-9-17-20-14-6-4-8-16(14)25-17/h2-3,5,7H,4,6,8-12H2,1H3,(H2,19,21,22)
• InChIKey: HFAPDBLMPIBGAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[2-(2-methoxyethoxy)phenyl]urea
• IUPAC Traditional name: 3-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[2-(2-methoxyethoxy)phenyl]urea
• Synonyms: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-N'-[2-(2-methoxyethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.989488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6031299
• LogD (pH = 7.4): 2.6039052
• Log P: 2.603926
• Molar Refractivity: 98.244 cm^3
• Polarizability: 37.11889 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -4.39
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 8