1-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-3-ethyl-3-(oxolan-2-ylmethyl)urea

• ChemBase ID: 670454
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(cnc2c1cccc2)c1ccc(NC(=O)N(CC2OCCC2)CC)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)n1cnc2c1cccc2)CC1CCCO1
• InChI: InChI=1S/C21H24N4O2/c1-2-24(14-18-6-5-13-27-18)21(26)23-16-9-11-17(12-10-16)25-15-22-19-7-3-4-8-20(19)25/h3-4,7-12,15,18H,2,5-6,13-14H2,1H3,(H,23,26)
• InChIKey: XKYJQKXRHGRTLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-3-ethyl-3-(oxolan-2-ylmethyl)urea
• IUPAC Traditional name: 1-[4-(1,3-benzodiazol-1-yl)phenyl]-3-ethyl-3-(oxolan-2-ylmethyl)urea
• Synonyms: N'-[4-(1H-benzimidazol-1-yl)phenyl]-N-ethyl-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.750662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0926511
• LogD (pH = 7.4): 3.2651596
• Log P: 3.2680526
• Molar Refractivity: 116.2985 cm^3
• Polarizability: 41.960114 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -4.36
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5