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

• ChemBase ID: 363753
• Molecular Formular: C22H33N7O
• Molecular Mass: 411.54372
• Monoisotopic Mass: 411.27465871
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C22H33N7O/c30-22(18-29-21(24-25-26-29)17-27-12-8-9-13-27)23-16-20(19-10-4-3-5-11-19)28-14-6-1-2-7-15-28/h3-5,10-11,20H,1-2,6-9,12-18H2,(H,23,30)
• InChIKey: OZMBFVPJIWUHMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.326082
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2586067
• LogD (pH = 7.4): 0.25198954
• Log P: 1.7656087
• Molar Refractivity: 130.7937 cm^3
• Polarizability: 45.410076 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.88
• LOG S: -1.44
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 8