N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase ID: 319838
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CN(C(=O)CCc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CCc1nnc(o1)c1ccccc1)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C22H23N5O2/c1-14-11-17-18(12-15(14)2)24-19(23-17)13-27(3)21(28)10-9-20-25-26-22(29-20)16-7-5-4-6-8-16/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,24)
• InChIKey: WTBZHZWRHZBHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC Traditional name: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• Synonyms: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.949429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3026948
• LogD (pH = 7.4): 2.6706557
• Log P: 2.6785333
• Molar Refractivity: 121.9673 cm^3
• Polarizability: 43.56821 Å^3
• Polar Surface Area: 87.91 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: 1.6
• LOG S: -5.7
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 6