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

• ChemBase ID: 331290
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCCc1ccccc1
• InChI: InChI=1S/C19H28N6O/c26-19(20-12-8-11-17-9-4-3-5-10-17)16-25-18(21-22-23-25)15-24-13-6-1-2-7-14-24/h3-5,9-10H,1-2,6-8,11-16H2,(H,20,26)
• InChIKey: MWMHQZINDFQISE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.378234
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8012699
• LogD (pH = 7.4): 1.9375898
• Log P: 2.0146294
• Molar Refractivity: 114.9194 cm^3
• Polarizability: 39.09042 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.58
• LOG S: -2.99
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8