N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2,1-benzoxazole-3-carboxamide

• ChemBase ID: 641183
• Molecular Formular: C14H15N5O2
• Molecular Mass: 285.3012
• Monoisotopic Mass: 285.12257475
• SMILES: c1(c2c(no1)cccc2)C(=O)N(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1onc2c1cccc2)C
• InChI: InChI=1S/C14H15N5O2/c1-3-19-9-15-16-12(19)8-18(2)14(20)13-10-6-4-5-7-11(10)17-21-13/h4-7,9H,3,8H2,1-2H3
• InChIKey: FQXNNAYCINPHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23019525
• LogD (pH = 7.4): 0.23031226
• Log P: 0.23031375
• Molar Refractivity: 79.0834 cm^3
• Polarizability: 29.506565 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.42
• LOG S: -2.23
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4