N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 698253
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: c1(noc2c1CCCC2)CN(C(=O)c1[nH]nnc1)C
• Canonical SMILES: CN(C(=O)c1cnn[nH]1)Cc1noc2c1CCCC2
• InChI: InChI=1S/C12H15N5O2/c1-17(12(18)9-6-13-16-14-9)7-10-8-4-2-3-5-11(8)19-15-10/h6H,2-5,7H2,1H3,(H,13,14,16)
• InChIKey: DVILLKJDWBUVDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1297455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41235533
• LogD (pH = 7.4): -0.628555
• Log P: 0.5013858
• Molar Refractivity: 69.8978 cm^3
• Polarizability: 24.955545 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.23
• LOG S: -2.21
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3