1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase ID: 371028
• Molecular Formular: C20H21FN4O
• Molecular Mass: 352.4053432
• Monoisotopic Mass: 352.16993953
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CN(c2ccccc2)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CN(c1ccccc1)C
• InChI: InChI=1S/C20H21FN4O/c1-24(15-6-3-2-4-7-15)13-19(26)25-11-5-8-18(25)20-22-16-10-9-14(21)12-17(16)23-20/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3,(H,22,23)
• InChIKey: KENAWKNQRDJYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethanone
• Synonyms: N-{2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-N-methylaniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9348164
• LogD (pH = 7.4): 3.0424256
• Log P: 3.044036
• Molar Refractivity: 98.5396 cm^3
• Polarizability: 38.394936 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.14
• LOG S: -4.45
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4