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

• ChemBase ID: 671294
• Molecular Formular: C16H24N6O3
• Molecular Mass: 348.40016
• Monoisotopic Mass: 348.19098866
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCC(c1occc1)O
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCC(c1ccco1)O
• InChI: InChI=1S/C16H24N6O3/c23-13(14-6-5-9-25-14)10-17-16(24)12-22-15(18-19-20-22)11-21-7-3-1-2-4-8-21/h5-6,9,13,23H,1-4,7-8,10-12H2,(H,17,24)
• InChIKey: DPLCYZCEISHEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.96687
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5020483
• LogD (pH = 7.4): -0.3657296
• Log P: -0.2886887
• Molar Refractivity: 103.9168 cm^3
• Polarizability: 34.815556 Å^3
• Polar Surface Area: 109.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.4
• LOG S: -2.08
• Polar Surface Area: 109.31 Å^2
• Rotatable Bonds: 7