(2E)-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-phenylprop-2-enamide

• ChemBase ID: 374322
• Molecular Formular: C18H16FN3O
• Molecular Mass: 309.3375432
• Monoisotopic Mass: 309.12774037
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)/C=C/c1ccccc1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C18H16FN3O/c1-22(18(23)10-7-13-5-3-2-4-6-13)12-17-20-15-9-8-14(19)11-16(15)21-17/h2-11H,12H2,1H3,(H,20,21)/b10-7+
• InChIKey: DOLKMVCDBNNHCZ-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-phenylprop-2-enamide
• Synonyms: (2E)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-3-phenylacrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.069004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8533766
• LogD (pH = 7.4): 3.0007336
• Log P: 3.0030954
• Molar Refractivity: 87.742 cm^3
• Polarizability: 34.13402 Å^3
• Polar Surface Area: 48.99 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: 3.13
• LOG S: -4.13
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4