N-(2-methyl-2H-1,2,3-triazol-4-yl)-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase ID: 382926
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: n1c(NC(=O)c2cc3c(OCC3)cc2)cnn1C
• Canonical SMILES: Cn1ncc(n1)NC(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C12H12N4O2/c1-16-13-7-11(15-16)14-12(17)9-2-3-10-8(6-9)4-5-18-10/h2-3,6-7H,4-5H2,1H3,(H,14,15,17)
• InChIKey: IRWCTPDGPRXZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC Traditional name: N-(2-methyl-1,2,3-triazol-4-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
• Synonyms: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2,3-dihydro-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.51824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2939652
• LogD (pH = 7.4): 1.2939622
• Log P: 1.2939653
• Molar Refractivity: 79.5098 cm^3
• Polarizability: 24.217682 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -1.93
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 2