1-(1,3-dihydro-2-benzofuran-5-yl)-3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]urea

• ChemBase ID: 319223
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1oc(c(c1C)CCCNC(=O)Nc1cc2c(cc1)COC2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C17H21N3O3/c1-11-16(12(2)23-20-11)4-3-7-18-17(21)19-15-6-5-13-9-22-10-14(13)8-15/h5-6,8H,3-4,7,9-10H2,1-2H3,(H2,18,19,21)
• InChIKey: CDYABXINRMCNEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.457178
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8812164
• LogD (pH = 7.4): 1.8812696
• Log P: 1.8812706
• Molar Refractivity: 89.7679 cm^3
• Polarizability: 32.786205 Å^3
• Polar Surface Area: 76.39 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: 2.14
• LOG S: -3.33
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 5