N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-methylpropanamide

• ChemBase ID: 335213
• Molecular Formular: C18H16FN5OS
• Molecular Mass: 369.4159432
• Monoisotopic Mass: 369.10595938
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C18H16FN5OS/c1-24(10-11-2-4-14-16(8-11)23-26-22-14)18(25)7-6-17-20-13-5-3-12(19)9-15(13)21-17/h2-5,8-9H,6-7,10H2,1H3,(H,20,21)
• InChIKey: PJCKJDKXJAOVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-methylpropanamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-methylpropanamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(5-fluoro-1H-benzimidazol-2-yl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.900875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6214647
• LogD (pH = 7.4): 2.8545668
• Log P: 2.8586452
• Molar Refractivity: 97.2295 cm^3
• Polarizability: 38.765633 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -5.2
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5