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

• ChemBase ID: 720263
• Molecular Formular: C17H26N6O2S
• Molecular Mass: 378.49234
• Monoisotopic Mass: 378.1837951
• SMILES: c1(n(nnn1)CCCC(=O)NC(Cc1sccc1)C)CN1CCOCC1
• Canonical SMILES: CC(Cc1cccs1)NC(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H26N6O2S/c1-14(12-15-4-3-11-26-15)18-17(24)5-2-6-23-16(19-20-21-23)13-22-7-9-25-10-8-22/h3-4,11,14H,2,5-10,12-13H2,1H3,(H,18,24)
• InChIKey: FOLJCGBQBAGYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.238052
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8634974
• LogD (pH = 7.4): 0.91111374
• Log P: 0.9117559
• Molar Refractivity: 113.5234 cm^3
• Polarizability: 38.496113 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.67
• LOG S: -1.98
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 9