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

• ChemBase ID: 530404
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)C1Cc2c(OCC1)cccc2)N
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H22N2O4S/c20-26(23,24)17-7-5-14(6-8-17)9-11-21-19(22)16-10-12-25-18-4-2-1-3-15(18)13-16/h1-8,16H,9-13H2,(H,21,22)(H2,20,23,24)
• InChIKey: CVIAKVJHQVMOQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-sulfamoylphenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[2-(4-sulfamoylphenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.003236
• LogD (pH = 7.4): 2.0026667
• Log P: 2.0032434
• Molar Refractivity: 99.5171 cm^3
• Polarizability: 39.25216 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -3.3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 5