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

• ChemBase ID: 487597
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(Cc2c(OCCCCn3cncc3)cccc2)CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1ccccc1OCCCCn1cncc1)C
• InChI: InChI=1S/C20H28N4O2/c1-17-14-22-20(25)8-11-24(17)15-18-6-2-3-7-19(18)26-13-5-4-10-23-12-9-21-16-23/h2-3,6-7,9,12,16-17H,4-5,8,10-11,13-15H2,1H3,(H,22,25)
• InChIKey: ZQORTKRCPLDSIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4192034
• LogD (pH = 7.4): 0.8129331
• Log P: 1.6180003
• Molar Refractivity: 102.4671 cm^3
• Polarizability: 39.591854 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.6
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8