N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase ID: 374345
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2ON=C(C2)CC)cc(c1C)C)N
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C15H21N3O4S/c1-4-12-7-13(22-18-12)8-17-15(19)11-5-9(2)10(3)14(6-11)23(16,20)21/h5-6,13H,4,7-8H2,1-3H3,(H,17,19)(H2,16,20,21)
• InChIKey: VJTYGDRYQVMGAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC Traditional name: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3,4-dimethyl-5-sulfamoylbenzamide
• Synonyms: 3-(aminosulfonyl)-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-4,5-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1784525
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6995456
• LogD (pH = 7.4): 1.7006139
• Log P: 1.7012758
• Molar Refractivity: 87.2406 cm^3
• Polarizability: 33.780975 Å^3
• Polar Surface Area: 110.85 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: 1.88
• LOG S: -3.28
• Polar Surface Area: 110.85 Å^2
• Rotatable Bonds: 5