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

• ChemBase ID: 532009
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)NCCCCC2OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nc2c([nH]1)cccc2)NCCCCC1CCCO1
• InChI: InChI=1S/C22H26N4O2/c27-22(23-14-4-3-6-18-7-5-15-28-18)24-17-12-10-16(11-13-17)21-25-19-8-1-2-9-20(19)26-21/h1-2,8-13,18H,3-7,14-15H2,(H,25,26)(H2,23,24,27)
• InChIKey: MWHRDPBWCAHDAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.509858
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.6961112
• LogD (pH = 7.4): 3.8501608
• Log P: 3.8525953
• Molar Refractivity: 120.8722 cm^3
• Polarizability: 43.797565 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.7
• LOG S: -5.12
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 7