N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-sulfamoylbenzamide

• ChemBase ID: 677254
• Molecular Formular: C16H15N3O4S
• Molecular Mass: 345.373
• Monoisotopic Mass: 345.07832698
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCc2nc3c(o2)cccc3)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C16H15N3O4S/c17-24(21,22)12-7-5-11(6-8-12)16(20)18-10-9-15-19-13-3-1-2-4-14(13)23-15/h1-8H,9-10H2,(H,18,20)(H2,17,21,22)
• InChIKey: YXAHJYILNVOTIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-[2-(1,3-benzoxazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.950948
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0348504
• LogD (pH = 7.4): 1.0337845
• Log P: 1.0348648
• Molar Refractivity: 87.4951 cm^3
• Polarizability: 35.228493 Å^3
• Polar Surface Area: 115.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -2.9
• Polar Surface Area: 115.29 Å^2
• Rotatable Bonds: 5