3-{2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamido}-N-phenylpropanamide

• ChemBase ID: 838657
• Molecular Formular: C19H27N7O2
• Molecular Mass: 385.46338
• Monoisotopic Mass: 385.22262314
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCC(=O)Nc1ccccc1
• InChI: InChI=1S/C19H27N7O2/c27-18(21-16-8-4-3-5-9-16)10-11-20-19(28)15-26-17(22-23-24-26)14-25-12-6-1-2-7-13-25/h3-5,8-9H,1-2,6-7,10-15H2,(H,20,28)(H,21,27)
• InChIKey: BLLQWNFROKTAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamido}-N-phenylpropanamide
• IUPAC Traditional name: 3-{2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamido}-N-phenylpropanamide
• Synonyms: N~3~-{[5-(azepan-1-ylmethyl)-1H-tetrazol-1-yl]acetyl}-N~1~-phenyl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.100622
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.50713515
• LogD (pH = 7.4): 0.6291846
• Log P: 0.70622444
• Molar Refractivity: 120.0121 cm^3
• Polarizability: 40.317 Å^3
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.17
• LOG S: -3.01
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 8