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

• ChemBase ID: 681162
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2noc3c2CCCC3)C)cc1)N
• Canonical SMILES: CN(C(=O)c1ccc(cc1)S(=O)(=O)N)Cc1noc2c1CCCC2
• InChI: InChI=1S/C16H19N3O4S/c1-19(10-14-13-4-2-3-5-15(13)23-18-14)16(20)11-6-8-12(9-7-11)24(17,21)22/h6-9H,2-5,10H2,1H3,(H2,17,21,22)
• InChIKey: SKTBISJTOAQTEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-sulfamoyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide
• IUPAC Traditional name: N-methyl-4-sulfamoyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide
• Synonyms: 4-(aminosulfonyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.943128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2640923
• LogD (pH = 7.4): 1.2630073
• Log P: 1.2641073
• Molar Refractivity: 90.1338 cm^3
• Polarizability: 34.263588 Å^3
• Polar Surface Area: 106.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.32
• LOG S: -3.33
• Polar Surface Area: 106.5 Å^2
• Rotatable Bonds: 4