2,4-dimethyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 549942
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(nc2c(o1)cc(NC(=O)N1C(CN(CCC1)C)C)cc2)c1cc(ccc1)C
• Canonical SMILES: CN1CCCN(C(C1)C)C(=O)Nc1ccc2c(c1)oc(n2)c1cccc(c1)C
• InChI: InChI=1S/C22H26N4O2/c1-15-6-4-7-17(12-15)21-24-19-9-8-18(13-20(19)28-21)23-22(27)26-11-5-10-25(3)14-16(26)2/h4,6-9,12-13,16H,5,10-11,14H2,1-3H3,(H,23,27)
• InChIKey: HJPQGSZLNDGGBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 2,4-dimethyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]-1,4-diazepane-1-carboxamide
• Synonyms: 2,4-dimethyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 43.74927 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.767963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8117016
• LogD (pH = 7.4): 2.5832248
• Log P: 3.5332284
• Molar Refractivity: 121.5333 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 3.93
• LOG S: -5.32