N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 619700
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCC(CN2CCCCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCCCC1)CNC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C17H24N6O2/c24-13(12-23-9-5-1-2-6-10-23)11-18-17(25)15-8-4-3-7-14(15)16-19-21-22-20-16/h3-4,7-8,13,24H,1-2,5-6,9-12H2,(H,18,25)(H,19,20,21,22)
• InChIKey: RSKVVLQEPGBPOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-(3-azepan-1-yl-2-hydroxypropyl)-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1232142
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0185145
• LogD (pH = 7.4): -0.9911433
• Log P: -0.99770004
• Molar Refractivity: 108.1199 cm^3
• Polarizability: 36.506897 Å^3
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.93
• LOG S: -3.36
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 6