1-{2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetyl}-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 540660
• Molecular Formular: C15H17FN6O2
• Molecular Mass: 332.3328832
• Monoisotopic Mass: 332.13970203
• SMILES: n1(nc(nn1)c1ccc(cc1)F)CC(=O)N1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Cn1nnc(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C15H17FN6O2/c1-10-8-17-13(23)6-7-21(10)14(24)9-22-19-15(18-20-22)11-2-4-12(16)5-3-11/h2-5,10H,6-9H2,1H3,(H,17,23)
• InChIKey: YXTSCTZRCVXZMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetyl}-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]acetyl}-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl}-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997882
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9342169
• LogD (pH = 7.4): 0.93421686
• Log P: 0.934217
• Molar Refractivity: 106.5055 cm^3
• Polarizability: 31.851093 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.01
• LOG S: -2.94
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3