1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane

• ChemBase ID: 680076
• Molecular Formular: C22H32N4
• Molecular Mass: 352.51628
• Monoisotopic Mass: 352.26269704
• SMILES: n1c(c[nH]c1CCCC)CN1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H32N4/c1-2-3-9-22-23-16-20(24-22)17-25-10-6-11-26(13-12-25)21-14-18-7-4-5-8-19(18)15-21/h4-5,7-8,16,21H,2-3,6,9-15,17H2,1H3,(H,23,24)
• InChIKey: RAERKYXTWAPWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane
• Synonyms: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63383114
• LogD (pH = 7.4): 1.424195
• Log P: 3.6102517
• Molar Refractivity: 108.5658 cm^3
• Polarizability: 42.069893 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -3.27
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6