1-[2-(1H-1,3-benzodiazol-2-yl)acetyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 851872
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)N1CC(C(=O)O)CNCC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)C(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H18N4O3/c20-14(19-6-5-16-8-10(9-19)15(21)22)7-13-17-11-3-1-2-4-12(11)18-13/h1-4,10,16H,5-9H2,(H,17,18)(H,21,22)
• InChIKey: BOSJSTFYFOAQBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-1,3-benzodiazol-2-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-[2-(1H-1,3-benzodiazol-2-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(1H-benzimidazol-2-ylacetyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2665024
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5897484
• LogD (pH = 7.4): -2.4508345
• Log P: -2.438679
• Molar Refractivity: 78.9652 cm^3
• Polarizability: 31.899668 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.34
• LOG S: -3.0
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 3