4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine-1-sulfonamide

• ChemBase ID: 766525
• Molecular Formular: C15H23N3O5S
• Molecular Mass: 357.42522
• Monoisotopic Mass: 357.13584185
• SMILES: S(=O)(=O)(N1CCN(Cc2c(cc3c(c2)OCCCO3)OC)CC1)N
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C15H23N3O5S/c1-21-13-10-15-14(22-7-2-8-23-15)9-12(13)11-17-3-5-18(6-4-17)24(16,19)20/h9-10H,2-8,11H2,1H3,(H2,16,19,20)
• InChIKey: RVGLNHHEAMFMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine-1-sulfonamide
• IUPAC Traditional name: 4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine-1-sulfonamide
• Synonyms: 4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418276
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.80032635
• LogD (pH = 7.4): -0.5610652
• Log P: -0.5569381
• Molar Refractivity: 89.5837 cm^3
• Polarizability: 35.906075 Å^3
• Polar Surface Area: 94.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.41
• LOG S: -1.76
• Polar Surface Area: 94.33 Å^2
• Rotatable Bonds: 3