7-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1,3-diazepane-2,4-dione

• ChemBase ID: 741970
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c21-15-7-6-14(18-17(23)19-15)16(22)20-10-8-13(9-11-20)12-4-2-1-3-5-12/h1-5,8,14H,6-7,9-11H2,(H2,18,19,21,23)
• InChIKey: RTROWRAQILKJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1,3-diazepane-2,4-dione
• IUPAC Traditional name: 7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-diazepane-2,4-dione
• Synonyms: 7-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-1,3-diazepane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.570043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.56605273
• LogD (pH = 7.4): 0.56602407
• Log P: 0.5660531
• Molar Refractivity: 85.4276 cm^3
• Polarizability: 32.60468 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.38
• LOG S: -2.66
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2