N-(3-fluoro-4-methylphenyl)-2-{[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]amino}acetamide

• ChemBase ID: 820871
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNCC(=O)Nc1cc(c(cc1)C)F
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNCC(=O)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C18H19FN4O2/c1-11-3-4-12(7-14(11)19)21-18(24)10-20-9-17-22-15-6-5-13(25-2)8-16(15)23-17/h3-8,20H,9-10H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: VXFQSYIQMIMVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluoro-4-methylphenyl)-2-{[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]amino}acetamide
• IUPAC Traditional name: N-(3-fluoro-4-methylphenyl)-2-{[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]amino}acetamide
• Synonyms: N-(3-fluoro-4-methylphenyl)-2-{[(6-methoxy-1H-benzimidazol-2-yl)methyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): 0.9709201
• LogD (pH = 7.4): 2.2046278
• Log P: 2.3017566
• Molar Refractivity: 93.6262 cm^3
• Polarizability: 36.417328 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.420465
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 3
• Log P: 3.1
• LOG S: -4.34
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4