4-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperazine-2-carboxylic acid

• ChemBase ID: 551163
• Molecular Formular: C13H16N4O5S
• Molecular Mass: 340.35494
• Monoisotopic Mass: 340.08414063
• SMILES: S(=O)(=O)(c1c2c(c(cc1C)C)non2)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)S(=O)(=O)c1c(C)cc(c2c1non2)C
• InChI: InChI=1S/C13H16N4O5S/c1-7-5-8(2)12(11-10(7)15-22-16-11)23(20,21)17-4-3-14-9(6-17)13(18)19/h5,9,14H,3-4,6H2,1-2H3,(H,18,19)
• InChIKey: PHTKDYMERASQCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(5,7-dimethyl-2,1,3-benzoxadiazol-4-ylsulfonyl)piperazine-2-carboxylic acid
• Synonyms: 4-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4721949
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8745925
• LogD (pH = 7.4): -2.1965225
• Log P: -1.8690768
• Molar Refractivity: 80.7538 cm^3
• Polarizability: 32.433697 Å^3
• Polar Surface Area: 125.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.38
• LOG S: -4.93
• Polar Surface Area: 125.63 Å^2
• Rotatable Bonds: 2