N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 776659
• Molecular Formular: C14H15F2N3O4
• Molecular Mass: 327.2834064
• Monoisotopic Mass: 327.10306242
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCc1c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)C1CCC(=O)NC(=O)N1)F
• InChI: InChI=1S/C14H15F2N3O4/c1-23-10-4-2-8(15)7(12(10)16)6-17-13(21)9-3-5-11(20)19-14(22)18-9/h2,4,9H,3,5-6H2,1H3,(H,17,21)(H2,18,19,20,22)
• InChIKey: RKBMLTKRNQWBKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-(2,6-difluoro-3-methoxybenzyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.351239
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.0343262
• LogD (pH = 7.4): 0.033852205
• Log P: 0.034332246
• Molar Refractivity: 74.5579 cm^3
• Polarizability: 28.296003 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.08
• LOG S: -2.96
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 4