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

• ChemBase ID: 390697
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(Cc1ccccc1)CC1CCC1
• Canonical SMILES: O=C(N(Cc1ccccc1)CC1CCC1)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C22H32N6O/c29-22(27(16-20-11-8-12-20)15-19-9-4-3-5-10-19)18-28-21(23-24-25-28)17-26-13-6-1-2-7-14-26/h3-5,9-10,20H,1-2,6-8,11-18H2
• InChIKey: CMHFSLAOQBPXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5168686
• LogD (pH = 7.4): 2.653183
• Log P: 2.7302215
• Molar Refractivity: 127.0031 cm^3
• Polarizability: 43.88304 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.77
• LOG S: -2.1
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 8