2-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1,4-diazepan-6-yl]acetic acid

• ChemBase ID: 727388
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC(CC(=O)O)CNCC1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-12-16(21-17(20-12)14-5-3-2-4-6-14)18(25)22-8-7-19-10-13(11-22)9-15(23)24/h2-6,13,19H,7-11H2,1H3,(H,20,21)(H,23,24)
• InChIKey: XJZHICJENFMLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1,4-diazepan-6-yl]acetic acid
• IUPAC Traditional name: [1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1,4-diazepan-6-yl]acetic acid
• Synonyms: {1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-1,4-diazepan-6-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1702266
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5964727
• LogD (pH = 7.4): -1.5937452
• Log P: -1.5849491
• Molar Refractivity: 104.0675 cm^3
• Polarizability: 36.22294 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.86
• LOG S: -2.43
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4