N-{1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperidin-4-yl}methanesulfonamide

• ChemBase ID: 836700
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(NC1CCN(C(=O)CN2Cc3c(OCC2)cccc3)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H25N3O4S/c1-25(22,23)18-15-6-8-20(9-7-15)17(21)13-19-10-11-24-16-5-3-2-4-14(16)12-19/h2-5,15,18H,6-13H2,1H3
• InChIKey: GUUMUCOXGIDIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperidin-4-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-4-yl}methanesulfonamide
• Synonyms: N-{1-[2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-4-piperidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.524282
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8972456
• LogD (pH = 7.4): -0.83421093
• Log P: -0.7710976
• Molar Refractivity: 95.2217 cm^3
• Polarizability: 37.887405 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: 0.87
• LOG S: -2.62
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3