1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 320761
• Molecular Formular: C19H19FN4O2
• Molecular Mass: 354.3781632
• Monoisotopic Mass: 354.14920409
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H19FN4O2/c1-13-14-5-2-6-15(20)17(14)26-16(13)18(25)23-9-4-10-24(12-11-23)19-21-7-3-8-22-19/h2-3,5-8H,4,9-12H2,1H3
• InChIKey: NLICFWBEMLKRCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-[(7-fluoro-3-methyl-1-benzofuran-2-yl)carbonyl]-4-(2-pyrimidinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5577784
• LogD (pH = 7.4): 2.5599337
• Log P: 2.5599613
• Molar Refractivity: 96.9303 cm^3
• Polarizability: 36.415466 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.06
• LOG S: -3.54
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2