2-methyl-1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-1,4-diazepan-5-one

• ChemBase ID: 335460
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: C(=O)(N1CCC(=O)NCC1C)c1c(c2n(ccn2)C)cccc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1ccccc1c1nccn1C)C
• InChI: InChI=1S/C17H20N4O2/c1-12-11-19-15(22)7-9-21(12)17(23)14-6-4-3-5-13(14)16-18-8-10-20(16)2/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,19,22)
• InChIKey: RWXWIWGHYYPSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 2-methyl-1-[2-(1-methylimidazol-2-yl)benzoyl]-1,4-diazepan-5-one
• Synonyms: 2-methyl-1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.336858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28589016
• LogD (pH = 7.4): 0.76398754
• Log P: 0.7779941
• Molar Refractivity: 97.8356 cm^3
• Polarizability: 33.5361 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -2.1
• LOG S: -0.99
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2