1-methanesulfonyl-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepane

• ChemBase ID: 441035
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(N1CCN(C(=O)C2Cc3c(OCC2)cccc3)CCC1)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H24N2O4S/c1-24(21,22)19-9-4-8-18(10-11-19)17(20)15-7-12-23-16-6-3-2-5-14(16)13-15/h2-3,5-6,15H,4,7-13H2,1H3
• InChIKey: WWOBRJWECABACW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-methanesulfonyl-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepane
• Synonyms: 1-(methylsulfonyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23676634
• LogD (pH = 7.4): 0.23676687
• Log P: 0.23676689
• Molar Refractivity: 91.676 cm^3
• Polarizability: 36.35993 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -3.38
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 1