3-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)sulfamoyl]-N-propylbenzamide

• ChemBase ID: 503926
• Molecular Formular: C19H25N3O4S
• Molecular Mass: 391.4845
• Monoisotopic Mass: 391.1565773
• SMILES: S(=O)(=O)(N(Cc1noc2c1CCCC2)C)c1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C19H25N3O4S/c1-3-11-20-19(23)14-7-6-8-15(12-14)27(24,25)22(2)13-17-16-9-4-5-10-18(16)26-21-17/h6-8,12H,3-5,9-11,13H2,1-2H3,(H,20,23)
• InChIKey: IZCMGUAGTVQSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)sulfamoyl]-N-propylbenzamide
• IUPAC Traditional name: 3-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)sulfamoyl]-N-propylbenzamide
• Synonyms: 3-{[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]sulfonyl}-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3671126
• LogD (pH = 7.4): 2.3671136
• Log P: 2.3671136
• Molar Refractivity: 104.3031 cm^3
• Polarizability: 39.753075 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.88
• LOG S: -4.51
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6