2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[1-(thiophen-2-yl)propyl]acetamide

• ChemBase ID: 610578
• Molecular Formular: C15H22N6O2S
• Molecular Mass: 350.43918
• Monoisotopic Mass: 350.15249497
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NC(c1sccc1)CC
• Canonical SMILES: CCC(c1cccs1)NC(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C15H22N6O2S/c1-2-12(13-4-3-9-24-13)16-15(22)11-21-14(17-18-19-21)10-20-5-7-23-8-6-20/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,16,22)
• InChIKey: IOLNGMUMOXLKOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[1-(thiophen-2-yl)propyl]acetamide
• IUPAC Traditional name: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-(thiophen-2-yl)propyl]acetamide
• Synonyms: 2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[1-(2-thienyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.076678
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6049944
• LogD (pH = 7.4): 0.6197509
• Log P: 0.61994314
• Molar Refractivity: 103.7276 cm^3
• Polarizability: 34.83487 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.63
• LOG S: -1.57
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6