3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase ID: 579936
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: n1c(c(sc1CCCNC(=O)Nc1cc2C(=O)OCc2cc1)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)OC2)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H19N3O3S/c1-10-11(2)24-15(19-10)4-3-7-18-17(22)20-13-6-5-12-9-23-16(21)14(12)8-13/h5-6,8H,3-4,7,9H2,1-2H3,(H2,18,20,22)
• InChIKey: LKVFHDPMEYTAIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC Traditional name: 3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(3-oxo-1H-2-benzofuran-5-yl)urea
• Synonyms: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-N'-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.13075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.413891
• LogD (pH = 7.4): 2.4151118
• Log P: 2.4151282
• Molar Refractivity: 93.3245 cm^3
• Polarizability: 34.654583 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -3.9
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5