N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase ID: 622810
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c1(noc2c1CCCC2)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C14H19N5O2/c1-2-7-19-9-16-17-12(19)8-15-14(20)13-10-5-3-4-6-11(10)21-18-13/h9H,2-8H2,1H3,(H,15,20)
• InChIKey: KDGATPMCQYAFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• Synonyms: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.338592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8359115
• LogD (pH = 7.4): 0.83602417
• Log P: 0.83603007
• Molar Refractivity: 79.8967 cm^3
• Polarizability: 28.53491 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -1.98
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5