3-(1H-1,3-benzodiazol-5-yl)-1-ethyl-1-(oxan-4-ylmethyl)urea

• ChemBase ID: 483974
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: C(=O)(Nc1cc2nc[nH]c2cc1)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)nc[nH]2)CC1CCOCC1
• InChI: InChI=1S/C16H22N4O2/c1-2-20(10-12-5-7-22-8-6-12)16(21)19-13-3-4-14-15(9-13)18-11-17-14/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,17,18)(H,19,21)
• InChIKey: AQHBXEGQZVHSII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-5-yl)-1-ethyl-1-(oxan-4-ylmethyl)urea
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-5-yl)-1-ethyl-1-(oxan-4-ylmethyl)urea
• Synonyms: N'-1H-benzimidazol-5-yl-N-ethyl-N-(tetrahydro-2H-pyran-4-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.154273
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.035264
• LogD (pH = 7.4): 1.3814881
• Log P: 1.3896158
• Molar Refractivity: 86.3437 cm^3
• Polarizability: 33.50978 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.11
• LOG S: -2.35
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4