2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]acetamide

• ChemBase ID: 372836
• Molecular Formular: C21H28N8O
• Molecular Mass: 408.50002
• Monoisotopic Mass: 408.23860756
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cncc1)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C21H28N8O/c30-21(16-29-20(24-25-26-29)15-27-11-6-1-2-7-12-27)23-19(14-28-13-10-22-17-28)18-8-4-3-5-9-18/h3-5,8-10,13,17,19H,1-2,6-7,11-12,14-16H2,(H,23,30)
• InChIKey: UIDJLWJISGNUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]acetamide
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(imidazol-1-yl)-1-phenylethyl]acetamide
• Synonyms: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.00847
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4964175
• LogD (pH = 7.4): 1.1043061
• Log P: 1.2480936
• Molar Refractivity: 127.1741 cm^3
• Polarizability: 43.66355 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.83
• LOG S: -2.65
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 8