N-[2-(N-methylmethanesulfonamido)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 574975
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: S(=O)(=O)(N(CCNC(=O)C1Cc2c(OCC1)cccc2)C)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H22N2O4S/c1-17(22(2,19)20)9-8-16-15(18)13-7-10-21-14-6-4-3-5-12(14)11-13/h3-6,13H,7-11H2,1-2H3,(H,16,18)
• InChIKey: MUDBRQCMRMMMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(N-methylmethanesulfonamido)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[2-(N-methylmethanesulfonamido)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-{2-[methyl(methylsulfonyl)amino]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.216399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.124655955
• LogD (pH = 7.4): 0.124656014
• Log P: 0.12465602
• Molar Refractivity: 83.8829 cm^3
• Polarizability: 33.410725 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -2.64
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4