1-(1H-1,3-benzodiazol-5-yl)-3-(2-propoxyethyl)urea

• ChemBase ID: 547559
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: n1c2cc(NC(=O)NCCOCCC)ccc2[nH]c1
• Canonical SMILES: CCCOCCNC(=O)Nc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C13H18N4O2/c1-2-6-19-7-5-14-13(18)17-10-3-4-11-12(8-10)16-9-15-11/h3-4,8-9H,2,5-7H2,1H3,(H,15,16)(H2,14,17,18)
• InChIKey: QISRRNLGJBHHNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-5-yl)-3-(2-propoxyethyl)urea
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-5-yl)-3-(2-propoxyethyl)urea
• Synonyms: N-1H-benzimidazol-5-yl-N'-(2-propoxyethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.178258
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.86429304
• LogD (pH = 7.4): 1.2115307
• Log P: 1.2196997
• Molar Refractivity: 73.721 cm^3
• Polarizability: 28.71381 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.35
• LOG S: -2.27
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6