N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 462630
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: n1c(noc1CCC)CN(C(=O)c1cc2nc[nH]c2cc1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1ccc2c(c1)nc[nH]2)CC
• InChI: InChI=1S/C16H19N5O2/c1-3-5-15-19-14(20-23-15)9-21(4-2)16(22)11-6-7-12-13(8-11)18-10-17-12/h6-8,10H,3-5,9H2,1-2H3,(H,17,18)
• InChIKey: VADAXDCDXYWTFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.745191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0660403
• LogD (pH = 7.4): 2.160916
• Log P: 2.162324
• Molar Refractivity: 86.9969 cm^3
• Polarizability: 33.156445 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: 1.75
• LOG S: -2.97
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 6