4-{[(dimethylsulfamoyl)amino]methyl}-1-(2-phenoxyethyl)azepan-4-ol

• ChemBase ID: 517853
• Molecular Formular: C17H29N3O4S
• Molecular Mass: 371.49486
• Monoisotopic Mass: 371.18787742
• SMILES: S(=O)(=O)(NCC1(CCN(CCOc2ccccc2)CCC1)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCC1(O)CCCN(CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C17H29N3O4S/c1-19(2)25(22,23)18-15-17(21)9-6-11-20(12-10-17)13-14-24-16-7-4-3-5-8-16/h3-5,7-8,18,21H,6,9-15H2,1-2H3
• InChIKey: IWBDQLBTMMSZCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(dimethylsulfamoyl)amino]methyl}-1-(2-phenoxyethyl)azepan-4-ol
• IUPAC Traditional name: 4-{[(dimethylsulfamoyl)amino]methyl}-1-(2-phenoxyethyl)azepan-4-ol
• Synonyms: N'-{[4-hydroxy-1-(2-phenoxyethyl)-4-azepanyl]methyl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.204481
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5962899
• LogD (pH = 7.4): -0.8241177
• Log P: 0.0035647757
• Molar Refractivity: 98.3615 cm^3
• Polarizability: 39.534725 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.49
• LOG S: -1.32
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6