1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-(1H-imidazol-1-yl)butan-1-one

• ChemBase ID: 854206
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C(=O)(CC(n1cncc1)C)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)CC(n1cncc1)C
• InChI: InChI=1S/C21H28N4O/c1-17(25-10-7-22-16-25)13-21(26)24-9-4-8-23(11-12-24)20-14-18-5-2-3-6-19(18)15-20/h2-3,5-7,10,16-17,20H,4,8-9,11-15H2,1H3
• InChIKey: UWRBAMNWBCKOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-(1H-imidazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-(imidazol-1-yl)butan-1-one
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(1H-imidazol-1-yl)butanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6675432
• LogD (pH = 7.4): 0.5091891
• Log P: 1.8703016
• Molar Refractivity: 103.9908 cm^3
• Polarizability: 39.958157 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.5
• LOG S: -3.9
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4