3-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(2-ethoxyethoxy)phenyl]-3-methylurea

• ChemBase ID: 595749
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: C(=O)(Nc1c(OCCOCC)cccc1)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CCOCCOc1ccccc1NC(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C19H22N4O4/c1-3-25-10-11-26-18-7-5-4-6-16(18)20-19(24)23(2)13-14-8-9-15-17(12-14)22-27-21-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,20,24)
• InChIKey: OYAPNUKQGDMFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(2-ethoxyethoxy)phenyl]-3-methylurea
• IUPAC Traditional name: 3-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(2-ethoxyethoxy)phenyl]-3-methylurea
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N'-[2-(2-ethoxyethoxy)phenyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.868946
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5514195
• LogD (pH = 7.4): 2.5514057
• Log P: 2.5514197
• Molar Refractivity: 102.3358 cm^3
• Polarizability: 39.163147 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.3
• LOG S: -3.87
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 8