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

• ChemBase ID: 685451
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CCC(=O)NCC1C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC(=O)NCC1C
• InChI: InChI=1S/C17H22N4O2/c1-13-11-19-17(22)7-9-20(13)12-16-18-8-10-21(16)14-3-5-15(23-2)6-4-14/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,19,22)
• InChIKey: PQCNPSFQAUTCQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.62
• LOG S: -2.88
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 98.292 cm^3
• Polarizability: 34.82171 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.357547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45001462
• LogD (pH = 7.4): 0.8369354
• Log P: 0.97008187