N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)cyclopropanesulfonamide

• ChemBase ID: 320513
• Molecular Formular: C14H19NO3S
• Molecular Mass: 281.37056
• Monoisotopic Mass: 281.10856447
• SMILES: S(=O)(=O)(C1CC1)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=S(=O)(C1CC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C14H19NO3S/c16-19(17,13-5-6-13)15-10-11-7-8-18-14-4-2-1-3-12(14)9-11/h1-4,11,13,15H,5-10H2
• InChIKey: QZJHCGNBKLRZPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)cyclopropanesulfonamide
• IUPAC Traditional name: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)cyclopropanesulfonamide
• Synonyms: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)cyclopropanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.295331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6498406
• LogD (pH = 7.4): 1.6497922
• Log P: 1.6498412
• Molar Refractivity: 73.5942 cm^3
• Polarizability: 29.600735 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -3.11
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3