2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2-oxoazepan-3-yl)acetamide

• ChemBase ID: 728131
• Molecular Formular: C17H20FN3O2
• Molecular Mass: 317.3580032
• Monoisotopic Mass: 317.15395512
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NC1C(=O)NCCCC1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NC1CCCCNC1=O
• InChI: InChI=1S/C17H20FN3O2/c1-10-12(11-5-4-6-13(18)16(11)20-10)9-15(22)21-14-7-2-3-8-19-17(14)23/h4-6,14,20H,2-3,7-9H2,1H3,(H,19,23)(H,21,22)
• InChIKey: PEKNGFLKKHTKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2-oxoazepan-3-yl)acetamide
• IUPAC Traditional name: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2-oxoazepan-3-yl)acetamide
• Synonyms: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2-oxoazepan-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.201517
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.4257919
• LogD (pH = 7.4): 1.4257859
• Log P: 1.425792
• Molar Refractivity: 85.2279 cm^3
• Polarizability: 33.3772 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.88
• LOG S: -3.12
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 3