N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide

• ChemBase ID: 697854
• Molecular Formular: C18H17N5O2S
• Molecular Mass: 367.42488
• Monoisotopic Mass: 367.11029581
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCc1cc2c(nsn2)cc1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCc1ccc3c(c1)nsn3)cccc2
• InChI: InChI=1S/C18H17N5O2S/c24-11-17-20-14-3-1-2-4-16(14)23(17)8-7-18(25)19-10-12-5-6-13-15(9-12)22-26-21-13/h1-6,9,24H,7-8,10-11H2,(H,19,25)
• InChIKey: FUZRLCKXJDWXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.921187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7388315
• LogD (pH = 7.4): 1.7881587
• Log P: 1.7888284
• Molar Refractivity: 98.606 cm^3
• Polarizability: 39.727726 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -4.52
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6