3-(azepane-1-sulfonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase ID: 773763
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N1CCCCCC1)c1cc(C(=O)NCc2nc(on2)C)ccc1
• Canonical SMILES: Cc1onc(n1)CNC(=O)c1cccc(c1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C17H22N4O4S/c1-13-19-16(20-25-13)12-18-17(22)14-7-6-8-15(11-14)26(23,24)21-9-4-2-3-5-10-21/h6-8,11H,2-5,9-10,12H2,1H3,(H,18,22)
• InChIKey: VVHMOOFSTROTIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-sulfonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 3-(azepane-1-sulfonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• Synonyms: 3-(azepan-1-ylsulfonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.598227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5682265
• LogD (pH = 7.4): 1.5682262
• Log P: 1.5682265
• Molar Refractivity: 97.9075 cm^3
• Polarizability: 37.164017 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.65
• LOG S: -3.37
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 4