2-butyl-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 559810
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1c([nH]c2c1cccc2C)CCNC(=O)c1cc2nc(oc2cc1)CCCC
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C22H24N4O2/c1-3-4-8-20-25-17-13-15(9-10-18(17)28-20)22(27)23-12-11-19-24-16-7-5-6-14(2)21(16)26-19/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: JMRNUDHWCSEEJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-butyl-N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-butyl-N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.186084
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.40649
• LogD (pH = 7.4): 3.9268744
• Log P: 3.9412515
• Molar Refractivity: 107.5585 cm^3
• Polarizability: 43.32333 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.34
• LOG S: -6.48
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5