N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase ID: 330367
• Molecular Formular: C23H24FN3O2
• Molecular Mass: 393.4539632
• Monoisotopic Mass: 393.18525524
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCC1ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)CNC(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C23H24FN3O2/c1-13-8-14(2)21-20(9-13)15(3)22(26-21)23(28)25-12-19-11-18(27-29-19)10-16-4-6-17(24)7-5-16/h4-9,19,26H,10-12H2,1-3H3,(H,25,28)
• InChIKey: IPVCLCOTKNXUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3,5,7-trimethyl-1H-indole-2-carboxamide
• Synonyms: N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-3,5,7-trimethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.092172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9002867
• LogD (pH = 7.4): 4.903889
• Log P: 4.9039354
• Molar Refractivity: 111.3993 cm^3
• Polarizability: 42.80043 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.74
• LOG S: -7.26
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5