N-[(3-fluorophenyl)methyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 429335
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1cc(F)ccc1)c2)N1CCOCC1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C20H21FN4O2/c1-24-18-6-5-15(19(26)22-13-14-3-2-4-16(21)11-14)12-17(18)23-20(24)25-7-9-27-10-8-25/h2-6,11-12H,7-10,13H2,1H3,(H,22,26)
• InChIKey: GAVWOBGHMJDPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• Synonyms: N-(3-fluorobenzyl)-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 38.79299 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.614095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.842103
• LogD (pH = 7.4): 2.9960623
• Log P: 2.9984648
• Molar Refractivity: 101.6457 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -3.96