3,5-dimethyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-indole

• ChemBase ID: 438586
• Molecular Formular: C16H17F3N2O2
• Molecular Mass: 326.3135896
• Monoisotopic Mass: 326.12421245
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2/c1-9-3-4-12-11(7-9)10(2)14(20-12)15(22)21-5-6-23-13(8-21)16(17,18)19/h3-4,7,13,20H,5-6,8H2,1-2H3
• InChIKey: BOAVGEJHIPEILH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-indole
• IUPAC Traditional name: 3,5-dimethyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-indole
• Synonyms: 3,5-dimethyl-2-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.741629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1132069
• LogD (pH = 7.4): 3.1132069
• Log P: 3.113207
• Molar Refractivity: 80.171 cm^3
• Polarizability: 30.3019 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: 1.48
• LOG S: -2.84