5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-2,1,3-benzoxadiazole

• ChemBase ID: 621262
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)cc2c(non2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)non2)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H22N4O2/c26-21(17-6-7-19-20(14-17)23-27-22-19)25-9-3-8-24(10-11-25)18-12-15-4-1-2-5-16(15)13-18/h1-2,4-7,14,18H,3,8-13H2
• InChIKey: FQMVBXGZYQSQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-2,1,3-benzoxadiazole
• Synonyms: 5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.16753297
• LogD (pH = 7.4): 1.5952373
• Log P: 2.6411302
• Molar Refractivity: 104.2695 cm^3
• Polarizability: 40.045334 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.47
• LOG S: -3.95
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2