1-(1,3-dihydro-2-benzofuran-5-yl)-3-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}urea

• ChemBase ID: 634062
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: n1c(scc1CCNC(=O)Nc1cc2c(cc1)COC2)C(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C17H21N3O2S/c1-11(2)16-19-15(10-23-16)5-6-18-17(21)20-14-4-3-12-8-22-9-13(12)7-14/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H2,18,20,21)
• InChIKey: QWXJFAHEWHVJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dihydro-2-benzofuran-5-yl)-3-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}urea
• IUPAC Traditional name: 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]urea
• Synonyms: N-(1,3-dihydro-2-benzofuran-5-yl)-N'-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.454877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7952433
• LogD (pH = 7.4): 2.796413
• Log P: 2.7964282
• Molar Refractivity: 92.2564 cm^3
• Polarizability: 34.64693 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.69
• LOG S: -3.91
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5