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

• ChemBase ID: 827966
• Molecular Formular: C17H22F2N6O2
• Molecular Mass: 380.3923864
• Monoisotopic Mass: 380.17723041
• SMILES: c1(n(nnn1)CCCC(=O)NCc1cc(c(cc1)F)F)CN1CCOCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H22F2N6O2/c18-14-4-3-13(10-15(14)19)11-20-17(26)2-1-5-25-16(21-22-23-25)12-24-6-8-27-9-7-24/h3-4,10H,1-2,5-9,11-12H2,(H,20,26)
• InChIKey: LEVICZXJQJVXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.875574
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5307837
• LogD (pH = 7.4): 0.5783999
• Log P: 0.57904214
• Molar Refractivity: 107.7821 cm^3
• Polarizability: 35.60447 Å^3
• Polar Surface Area: 85.17 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: 0.79
• LOG S: -2.2
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8