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

• ChemBase ID: 360257
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)c1cc2nc(oc2cc1)CCCC
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H22N4O2/c1-3-4-9-20-24-16-12-14(10-11-18(16)27-20)21(26)22-13-19-23-15-7-5-6-8-17(15)25(19)2/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,22,26)
• InChIKey: KUYIAAGOKCYGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.393718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3201323
• LogD (pH = 7.4): 3.4131563
• Log P: 3.4144936
• Molar Refractivity: 102.7146 cm^3
• Polarizability: 41.47472 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.96
• LOG S: -5.9
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 4