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

• ChemBase ID: 452465
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: n1(c(ncc1)C)CCCC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)CCCn1ccnc1C
• InChI: InChI=1S/C22H30N4O/c1-18-23-9-13-24(18)10-4-8-22(27)26-12-5-11-25(14-15-26)21-16-19-6-2-3-7-20(19)17-21/h2-3,6-7,9,13,21H,4-5,8,10-12,14-17H2,1H3
• InChIKey: GCQFGRKKWCZHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.156027
• LogD (pH = 7.4): 0.32398942
• Log P: 1.8654525
• Molar Refractivity: 108.7677 cm^3
• Polarizability: 41.72339 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.45
• LOG S: -3.96
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5