2-{5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 414154
• Molecular Formular: C15H15N3O5S
• Molecular Mass: 349.3617
• Monoisotopic Mass: 349.0732416
• SMILES: S(=O)(=O)(N(Cc1oc(c2nc3c([nH]2)cc(C(=O)O)cc3)cc1)C)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(n2)c1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H15N3O5S/c1-18(24(2,21)22)8-10-4-6-13(23-10)14-16-11-5-3-9(15(19)20)7-12(11)17-14/h3-7H,8H2,1-2H3,(H,16,17)(H,19,20)
• InChIKey: QFHDBLKPXPFKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-{5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(5-{[methyl(methylsulfonyl)amino]methyl}-2-furyl)-1H-benzimidazole-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8460145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2906666
• LogD (pH = 7.4): -2.7475398
• Log P: -0.04557753
• Molar Refractivity: 96.0096 cm^3
• Polarizability: 34.995598 Å^3
• Polar Surface Area: 116.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.85
• LOG S: -3.33
• Polar Surface Area: 116.5 Å^2
• Rotatable Bonds: 4