1-(4-acetyl-1,4-diazepan-1-yl)-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase ID: 496293
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N1CCN(C(=O)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCC(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C18H24N4O3/c1-13-4-5-15-16(10-13)20-17(19-15)11-25-12-18(24)22-7-3-6-21(8-9-22)14(2)23/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: UIDBXCUUDBHOAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetyl-1,4-diazepan-1-yl)-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC Traditional name: 1-(4-acetyl-1,4-diazepan-1-yl)-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]ethanone
• Synonyms: 2-{[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]methyl}-6-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.399739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13662139
• LogD (pH = 7.4): -0.027407771
• Log P: -0.025764942
• Molar Refractivity: 93.7907 cm^3
• Polarizability: 37.202106 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -3.07
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4