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

• ChemBase ID: 702902
• Molecular Formular: C20H23NO4S
• Molecular Mass: 373.46592
• Monoisotopic Mass: 373.13477922
• SMILES: S(=O)(=O)(c1ccc(CC(=O)NCC2Cc3c(OCC2)cccc3)cc1)C
• Canonical SMILES: O=C(Cc1ccc(cc1)S(=O)(=O)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H23NO4S/c1-26(23,24)18-8-6-15(7-9-18)13-20(22)21-14-16-10-11-25-19-5-3-2-4-17(19)12-16/h2-9,16H,10-14H2,1H3,(H,21,22)
• InChIKey: YSODJHWDCSRGBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-(4-methanesulfonylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• Synonyms: 2-[4-(methylsulfonyl)phenyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.028803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0595078
• LogD (pH = 7.4): 2.0595078
• Log P: 2.0595078
• Molar Refractivity: 101.2599 cm^3
• Polarizability: 39.94585 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -3.28
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5