N-(2-oxoazepan-3-yl)-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 463863
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: n1(c2cc(C(=O)NC3C(=O)NCCCC3)ccc2)cnnc1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C15H17N5O2/c21-14(19-13-6-1-2-7-16-15(13)22)11-4-3-5-12(8-11)20-9-17-18-10-20/h3-5,8-10,13H,1-2,6-7H2,(H,16,22)(H,19,21)
• InChIKey: JMGRCVXJEKTKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxoazepan-3-yl)-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-(2-oxoazepan-3-yl)-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-(2-oxoazepan-3-yl)-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.77843
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19282165
• LogD (pH = 7.4): -0.19268769
• Log P: -0.19268581
• Molar Refractivity: 92.8885 cm^3
• Polarizability: 30.916578 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.01
• LOG S: -1.83
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3