7-{4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,3-diazepane-2,4-dione

• ChemBase ID: 698906
• Molecular Formular: C18H23FN4O3
• Molecular Mass: 362.3986232
• Monoisotopic Mass: 362.17541884
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O3/c19-14-4-1-3-13(11-14)12-22-7-2-8-23(10-9-22)17(25)15-5-6-16(24)21-18(26)20-15/h1,3-4,11,15H,2,5-10,12H2,(H2,20,21,24,26)
• InChIKey: CNIGKGXKMLXBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,3-diazepane-2,4-dione
• IUPAC Traditional name: 7-{4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,3-diazepane-2,4-dione
• Synonyms: 7-{[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-1,3-diazepane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.521095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5789554
• LogD (pH = 7.4): -0.05623961
• Log P: 0.18005696
• Molar Refractivity: 93.6905 cm^3
• Polarizability: 35.863724 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.47
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3