2-benzyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 541643
• Molecular Formular: C25H20FN3O2
• Molecular Mass: 413.4436032
• Monoisotopic Mass: 413.15395512
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1[nH]c3c(c1)cc(cc3)F)C)cc2)Cc1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1ccc2c(c1)nc(o2)Cc1ccccc1)C
• InChI: InChI=1S/C25H20FN3O2/c1-29(15-20-13-18-12-19(26)8-9-21(18)27-20)25(30)17-7-10-23-22(14-17)28-24(31-23)11-16-5-3-2-4-6-16/h2-10,12-14,27H,11,15H2,1H3
• InChIKey: MNMOLVLZMHHWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-benzyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.722325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4611998
• LogD (pH = 7.4): 4.4612007
• Log P: 4.4612007
• Molar Refractivity: 116.5505 cm^3
• Polarizability: 46.149727 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.5
• LOG S: -6.92
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 5