N-ethyl-N-(oxan-2-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 825005
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1(c2cc(C(=O)N(CC3OCCCC3)CC)ccc2)cnnc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)n1cnnc1)CC1CCCCO1
• InChI: InChI=1S/C17H22N4O2/c1-2-20(11-16-8-3-4-9-23-16)17(22)14-6-5-7-15(10-14)21-12-18-19-13-21/h5-7,10,12-13,16H,2-4,8-9,11H2,1H3
• InChIKey: XHVMJFYHZWNUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(oxan-2-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-ethyl-N-(oxan-2-ylmethyl)-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-ethyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2937808
• LogD (pH = 7.4): 1.293915
• Log P: 1.2939167
• Molar Refractivity: 100.6987 cm^3
• Polarizability: 34.062614 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.99
• LOG S: -2.34
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5