N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 622906
• Molecular Formular: C16H19N7O3
• Molecular Mass: 357.36716
• Monoisotopic Mass: 357.1549375
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C16H19N7O3/c24-16(11-23-15(18-20-21-23)10-22-5-1-2-6-22)17-9-12-8-14(26-19-12)13-4-3-7-25-13/h3-4,7-8H,1-2,5-6,9-11H2,(H,17,24)
• InChIKey: KLVWBXCCEJEOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7096405
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4303281
• LogD (pH = 7.4): -0.5703581
• Log P: -0.53424734
• Molar Refractivity: 104.6858 cm^3
• Polarizability: 35.607494 Å^3
• Polar Surface Area: 115.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.17
• LOG S: -2.97
• Polar Surface Area: 115.11 Å^2
• Rotatable Bonds: 7