1-[3-(azepane-1-carbonyl)benzenesulfonyl]-4-methyl-1,4-diazepane

• ChemBase ID: 687842
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(N1CCN(CCC1)C)c1cc(C(=O)N2CCCCCC2)ccc1
• Canonical SMILES: CN1CCCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C19H29N3O3S/c1-20-10-7-13-22(15-14-20)26(24,25)18-9-6-8-17(16-18)19(23)21-11-4-2-3-5-12-21/h6,8-9,16H,2-5,7,10-15H2,1H3
• InChIKey: VDYMXRDZOXGPJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azepane-1-carbonyl)benzenesulfonyl]-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-[3-(azepane-1-carbonyl)benzenesulfonyl]-4-methyl-1,4-diazepane
• Synonyms: 1-{[3-(azepan-1-ylcarbonyl)phenyl]sulfonyl}-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.005545862
• LogD (pH = 7.4): 1.3775914
• Log P: 1.5266353
• Molar Refractivity: 104.5396 cm^3
• Polarizability: 40.610275 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.02
• LOG S: -3.69
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2