1-{[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 835141
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: S(=O)(=O)(n1c(CN2CCC(=O)NCC2C)ccc1)c1ccccc1
• Canonical SMILES: O=C1NCC(N(CC1)Cc1cccn1S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C17H21N3O3S/c1-14-12-18-17(21)9-11-19(14)13-15-6-5-10-20(15)24(22,23)16-7-3-2-4-8-16/h2-8,10,14H,9,11-13H2,1H3,(H,18,21)
• InChIKey: BSTCYXMUTIVVLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{[1-(benzenesulfonyl)pyrrol-2-yl]methyl}-2-methyl-1,4-diazepan-5-one
• Synonyms: 2-methyl-1-{[1-(phenylsulfonyl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7492075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3927226
• LogD (pH = 7.4): 1.1903818
• Log P: 1.2206814
• Molar Refractivity: 92.21 cm^3
• Polarizability: 36.656113 Å^3
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -2.29
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 3