3-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-[2-(2-ethoxyethoxy)phenyl]urea

• ChemBase ID: 793206
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: n1c(n(c2c1cc(cc2)CNC(=O)Nc1c(OCCOCC)cccc1)C)C
• Canonical SMILES: CCOCCOc1ccccc1NC(=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C21H26N4O3/c1-4-27-11-12-28-20-8-6-5-7-17(20)24-21(26)22-14-16-9-10-19-18(13-16)23-15(2)25(19)3/h5-10,13H,4,11-12,14H2,1-3H3,(H2,22,24,26)
• InChIKey: AKAAPUAKRCENKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-[2-(2-ethoxyethoxy)phenyl]urea
• IUPAC Traditional name: 3-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-1-[2-(2-ethoxyethoxy)phenyl]urea
• Synonyms: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-N'-[2-(2-ethoxyethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.968734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9517365
• LogD (pH = 7.4): 2.5887582
• Log P: 2.61072
• Molar Refractivity: 109.6102 cm^3
• Polarizability: 42.50588 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -4.34
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 8