2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase ID: 320292
• Molecular Formular: C21H21FN2O3
• Molecular Mass: 368.4014432
• Monoisotopic Mass: 368.15362076
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C21H21FN2O3/c1-13-17(16-3-2-4-18(22)21(16)23-13)10-20(26)24-7-8-27-19-6-5-14(12-25)9-15(19)11-24/h2-6,9,23,25H,7-8,10-12H2,1H3
• InChIKey: UTDXADBDGKALSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC Traditional name: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• Synonyms: {4-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.440516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.320356
• LogD (pH = 7.4): 2.320356
• Log P: 2.3203561
• Molar Refractivity: 101.3565 cm^3
• Polarizability: 39.355972 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -3.77
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 3