2-methyl-N-[(4-sulfamoylphenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 577590
• Molecular Formular: C16H15N3O4S
• Molecular Mass: 345.373
• Monoisotopic Mass: 345.07832698
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2cc3oc(nc3cc2)C)cc1)N
• Canonical SMILES: Cc1oc2c(n1)ccc(c2)C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H15N3O4S/c1-10-19-14-7-4-12(8-15(14)23-10)16(20)18-9-11-2-5-13(6-3-11)24(17,21)22/h2-8H,9H2,1H3,(H,18,20)(H2,17,21,22)
• InChIKey: YODDBAQVHBZCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(4-sulfamoylphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-methyl-N-[(4-sulfamoylphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-2-methyl-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.847737
• LogD (pH = 7.4): 0.8471647
• Log P: 0.84775037
• Molar Refractivity: 87.9094 cm^3
• Polarizability: 35.151516 Å^3
• Polar Surface Area: 115.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.66
• LOG S: -2.28
• Polar Surface Area: 115.29 Å^2
• Rotatable Bonds: 4