N-[1-(2,5-difluorophenyl)cyclopropyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 491629
• Molecular Formular: C15H15F2N3O3
• Molecular Mass: 323.2947064
• Monoisotopic Mass: 323.1081478
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)C2NC(=O)NC(=O)CC2)CC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C15H15F2N3O3/c16-8-1-2-10(17)9(7-8)15(5-6-15)20-13(22)11-3-4-12(21)19-14(23)18-11/h1-2,7,11H,3-6H2,(H,20,22)(H2,18,19,21,23)
• InChIKey: JDEIXNWLVFIKMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,5-difluorophenyl)cyclopropyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-[1-(2,5-difluorophenyl)cyclopropyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-[1-(2,5-difluorophenyl)cyclopropyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.4428215
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5813319
• LogD (pH = 7.4): 0.5809506
• Log P: 0.58133674
• Molar Refractivity: 75.1955 cm^3
• Polarizability: 28.654066 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.19
• LOG S: -2.57
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 3