3-(3-chloro-1,2-oxazol-5-yl)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide

• ChemBase ID: 516771
• Molecular Formular: C22H19ClFN3O2
• Molecular Mass: 411.8565632
• Monoisotopic Mass: 411.11498276
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCc1cc(no1)Cl)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(CCc1onc(c1)Cl)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C22H19ClFN3O2/c1-13-18-10-14(12-25-21(28)9-7-17-11-20(23)27-29-17)2-8-19(18)26-22(13)15-3-5-16(24)6-4-15/h2-6,8,10-11,26H,7,9,12H2,1H3,(H,25,28)
• InChIKey: DKCXQKLKEQNZKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1,2-oxazol-5-yl)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-(3-chloro-1,2-oxazol-5-yl)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide
• Synonyms: 3-(3-chloroisoxazol-5-yl)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.445202
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.471742
• LogD (pH = 7.4): 4.471742
• Log P: 4.471742
• Molar Refractivity: 111.9955 cm^3
• Polarizability: 43.972237 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.55
• LOG S: -5.23
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 6