N-methyl-3-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 636328
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: S(=O)(=O)(c1cc(C(=O)NC)ccc1)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O4S/c1-20-19(22)16-6-4-7-17(12-16)26(23,24)21-13-14-9-10-25-18-8-3-2-5-15(18)11-14/h2-8,12,14,21H,9-11,13H2,1H3,(H,20,22)
• InChIKey: HUPSTRRRERIAFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-methyl-3-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)sulfamoyl]benzamide
• Synonyms: N-methyl-3-{[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.883696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0687246
• LogD (pH = 7.4): 2.0674796
• Log P: 2.0687406
• Molar Refractivity: 100.2595 cm^3
• Polarizability: 39.03992 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.78
• LOG S: -4.3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4