(benzylsulfamoyl)[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase ID: 315088
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: S(=O)(=O)(NCc1nc2c([nH]1)cc(cc2)OC)NCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C16H18N4O3S/c1-23-13-7-8-14-15(9-13)20-16(19-14)11-18-24(21,22)17-10-12-5-3-2-4-6-12/h2-9,17-18H,10-11H2,1H3,(H,19,20)
• InChIKey: KVSUDXHJZFSJMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzylsulfamoyl)[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC Traditional name: (benzylsulfamoyl)[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]amine
• Synonyms: N-benzyl-N'-[(6-methoxy-1H-benzimidazol-2-yl)methyl]sulfamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.45
• LOG S: -3.82
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 3
• LogD (pH = 5.5): 0.8987607
• LogD (pH = 7.4): 1.1028082
• Log P: 1.1067479
• Molar Refractivity: 90.5609 cm^3
• Polarizability: 37.266685 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.376395
• H Acceptors: 5