N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 819931
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: n1nc2c(n1CCCNC(=O)c1noc(c1)CCC)cccc2
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C16H19N5O2/c1-2-6-12-11-14(19-23-12)16(22)17-9-5-10-21-15-8-4-3-7-13(15)18-20-21/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,22)
• InChIKey: ZMBDVWZBARQCSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4153595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2779992
• LogD (pH = 7.4): 2.2779996
• Log P: 2.2780032
• Molar Refractivity: 97.5483 cm^3
• Polarizability: 33.166683 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -2.96
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7