N'-(3-fluorophenyl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]ethanediamide

• ChemBase ID: 475772
• Molecular Formular: C18H17FN4O2
• Molecular Mass: 340.3515832
• Monoisotopic Mass: 340.13355402
• SMILES: n1c([nH]c2c1c(ccc2)C)CCNC(=O)C(=O)Nc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)NC(=O)C(=O)NCCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H17FN4O2/c1-11-4-2-7-14-16(11)23-15(22-14)8-9-20-17(24)18(25)21-13-6-3-5-12(19)10-13/h2-7,10H,8-9H2,1H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: ASIWVXIDRQJWKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-fluorophenyl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]ethanediamide
• IUPAC Traditional name: N'-(3-fluorophenyl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]ethanediamide
• Synonyms: N-(3-fluorophenyl)-N'-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.924534
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.182854
• LogD (pH = 7.4): 2.556143
• Log P: 2.5643177
• Molar Refractivity: 92.2419 cm^3
• Polarizability: 35.431744 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.0
• LOG S: -4.24
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5