4-{[4-(pyrrolidine-1-sulfonyl)-1,4-diazepan-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 332555
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: S(=O)(=O)(N1CCN(Cc2c3c(non3)ccc2)CCC1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)N1CCCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C16H23N5O3S/c22-25(23,20-8-1-2-9-20)21-10-4-7-19(11-12-21)13-14-5-3-6-15-16(14)18-24-17-15/h3,5-6H,1-2,4,7-13H2
• InChIKey: NYLDADIIMGKNOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(pyrrolidine-1-sulfonyl)-1,4-diazepan-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[4-(pyrrolidine-1-sulfonyl)-1,4-diazepan-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepan-1-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3700475
• LogD (pH = 7.4): 0.094344
• Log P: 0.29077294
• Molar Refractivity: 95.5743 cm^3
• Polarizability: 38.307537 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.0
• LOG S: -2.17
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 2