2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase ID: 610269
• Molecular Formular: C20H22FN3O3
• Molecular Mass: 371.4053832
• Monoisotopic Mass: 371.1645198
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H22FN3O3/c1-11-6-14(27-24-11)7-13-9-26-10-18(13)23-19(25)8-16-12(2)22-20-15(16)4-3-5-17(20)21/h3-6,13,18,22H,7-10H2,1-2H3,(H,23,25)/t13-,18+/m1/s1
• InChIKey: MICFQZAMHLMRJR-ACJLOTCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC Traditional name: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• Synonyms: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.232477
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6876793
• LogD (pH = 7.4): 1.6876844
• Log P: 1.6876847
• Molar Refractivity: 99.3246 cm^3
• Polarizability: 38.372063 Å^3
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -2.92
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 5