1-{4-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 315880
• Molecular Formular: C18H24FN3O2
• Molecular Mass: 333.4004632
• Monoisotopic Mass: 333.18525524
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C18H24FN3O2/c1-20-16(11-14-10-15(19)4-5-17(14)20)12-21-6-3-7-22(9-8-21)18(23)13-24-2/h4-5,10-11H,3,6-9,12-13H2,1-2H3
• InChIKey: BQSARXQPELALHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{4-[(5-fluoro-1-methylindol-2-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• Synonyms: 5-fluoro-2-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-1-methyl-1H-indole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.79
• LOG S: -3.16
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -0.73256975
• LogD (pH = 7.4): 0.9051148
• Log P: 1.2596358
• Molar Refractivity: 92.3179 cm^3
• Polarizability: 36.2101 Å^3
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.82484
• H Acceptors: 3
• H Donor: 0