3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-(oxan-4-yl)benzamide

• ChemBase ID: 349559
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1CCN(CCC1)C)c1cc(C(=O)NC2CCOCC2)ccc1
• Canonical SMILES: CN1CCCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NC1CCOCC1
• InChI: InChI=1S/C18H27N3O4S/c1-20-8-3-9-21(11-10-20)26(23,24)17-5-2-4-15(14-17)18(22)19-16-6-12-25-13-7-16/h2,4-5,14,16H,3,6-13H2,1H3,(H,19,22)
• InChIKey: KEYMHYMVLCKMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-(oxan-4-yl)benzamide
• IUPAC Traditional name: 3-(4-methyl-1,4-diazepan-1-ylsulfonyl)-N-(oxan-4-yl)benzamide
• Synonyms: 3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-(tetrahydro-2H-pyran-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.110972
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5526246
• LogD (pH = 7.4): -0.18005918
• Log P: -0.03078951
• Molar Refractivity: 101.3754 cm^3
• Polarizability: 39.490376 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -2.87
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3