1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

• ChemBase ID: 574319
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)NCCCn1c(ncc1)CC)cc2)CC
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)NC(=O)NCCCn1ccnc1CC
• InChI: InChI=1S/C18H23N5O3/c1-3-16-19-9-11-22(16)10-5-8-20-17(24)21-13-6-7-14-15(12-13)26-18(25)23(14)4-2/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H2,20,21,24)
• InChIKey: MFLMINPAYYSDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea
• IUPAC Traditional name: 3-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[3-(2-ethylimidazol-1-yl)propyl]urea
• Synonyms: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.185418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47635636
• LogD (pH = 7.4): 1.2728031
• Log P: 1.4708288
• Molar Refractivity: 98.4386 cm^3
• Polarizability: 36.73935 Å^3
• Polar Surface Area: 88.49 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: 1.66
• LOG S: -3.22
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7