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

• ChemBase ID: 830036
• Molecular Formular: C17H25N5O2S
• Molecular Mass: 363.4777
• Monoisotopic Mass: 363.17289607
• SMILES: S(=O)(=O)(N1CCN(Cc2nc3c([nH]2)cccc3)CCC1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)N1CCCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H25N5O2S/c23-25(24,21-9-3-4-10-21)22-11-5-8-20(12-13-22)14-17-18-15-6-1-2-7-16(15)19-17/h1-2,6-7H,3-5,8-14H2,(H,18,19)
• InChIKey: LWLJWDXLXUTAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4804125
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22211945
• LogD (pH = 7.4): 0.28746954
• Log P: 0.3001749
• Molar Refractivity: 97.735 cm^3
• Polarizability: 39.960632 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -1.34
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2