6-[2-(3-fluorophenyl)azepane-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 344911
• Molecular Formular: C19H22FN3O3
• Molecular Mass: 359.3946832
• Monoisotopic Mass: 359.1645198
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C(c2cc(F)ccc2)CCCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCCN1C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H22FN3O3/c1-21-16(12-17(24)22(2)19(21)26)18(25)23-10-5-3-4-9-15(23)13-7-6-8-14(20)11-13/h6-8,11-12,15H,3-5,9-10H2,1-2H3
• InChIKey: SUSIOOAQCSQBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(3-fluorophenyl)azepane-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[2-(3-fluorophenyl)azepane-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-{[2-(3-fluorophenyl)-1-azepanyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0819736
• LogD (pH = 7.4): 2.081974
• Log P: 2.081974
• Molar Refractivity: 95.9258 cm^3
• Polarizability: 35.914764 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.74
• LOG S: -4.16
• Polar Surface Area: 64.31 Å^2
• Rotatable Bonds: 2