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

• ChemBase ID: 383510
• Molecular Formular: C18H23FN6O2
• Molecular Mass: 374.4126232
• Monoisotopic Mass: 374.18665223
• SMILES: N1(C(CN(C(=O)Cn2nnnc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)Cn1cnnn1)C
• InChI: InChI=1S/C18H23FN6O2/c1-13(2)16-10-23(18(27)11-24-12-20-21-22-24)8-7-17(26)25(16)9-14-3-5-15(19)6-4-14/h3-6,12-13,16H,7-11H2,1-2H3
• InChIKey: ZQEJCTCWWZNBMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8262302
• LogD (pH = 7.4): 0.82623047
• Log P: 0.82623047
• Molar Refractivity: 109.9088 cm^3
• Polarizability: 36.692303 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.48
• LOG S: -3.19
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5