N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-[(2-hydroxyethyl)(methyl)amino]benzamide

• ChemBase ID: 531479
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)c1ccc(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)NCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C18H19FN4O2/c1-23(8-9-24)14-5-2-12(3-6-14)18(25)20-11-17-21-15-7-4-13(19)10-16(15)22-17/h2-7,10,24H,8-9,11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: TVDUCXNVBVTFKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-[(2-hydroxyethyl)(methyl)amino]benzamide
• IUPAC Traditional name: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-[(2-hydroxyethyl)(methyl)amino]benzamide
• Synonyms: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-4-[(2-hydroxyethyl)(methyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.551633
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5638307
• LogD (pH = 7.4): 1.6901779
• Log P: 1.6921037
• Molar Refractivity: 93.8205 cm^3
• Polarizability: 35.851734 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.11
• LOG S: -3.5
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6