3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide

• ChemBase ID: 451440
• Molecular Formular: C17H29N3O3S
• Molecular Mass: 355.49546
• Monoisotopic Mass: 355.1929628
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCCS(=O)(=O)N(C)C)CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H29N3O3S/c1-18(2)24(22,23)12-6-9-19-10-11-20(15-17(21)14-19)13-16-7-4-3-5-8-16/h3-5,7-8,17,21H,6,9-15H2,1-2H3
• InChIKey: RYCUPZKIAUXORG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide
• IUPAC Traditional name: 3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide
• Synonyms: 3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethyl-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.515656
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0854912
• LogD (pH = 7.4): -1.391957
• Log P: 0.084153846
• Molar Refractivity: 97.4938 cm^3
• Polarizability: 38.83913 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -1.65
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 6