2-{4-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-6-hydroxy-1,4-diazepan-1-yl}acetic acid

• ChemBase ID: 440289
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: N1(C(=O)CCn2cnc3c2cccc3)CC(CN(CC(=O)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CCn1cnc2c1cccc2)CC(=O)O
• InChI: InChI=1S/C17H22N4O4/c22-13-9-19(11-17(24)25)7-8-20(10-13)16(23)5-6-21-12-18-14-3-1-2-4-15(14)21/h1-4,12-13,22H,5-11H2,(H,24,25)
• InChIKey: SZIUXMURDQQZKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-6-hydroxy-1,4-diazepan-1-yl}acetic acid
• IUPAC Traditional name: {4-[3-(1,3-benzodiazol-1-yl)propanoyl]-6-hydroxy-1,4-diazepan-1-yl}acetic acid
• Synonyms: {4-[3-(1H-benzimidazol-1-yl)propanoyl]-6-hydroxy-1,4-diazepan-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3918251
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4532046
• LogD (pH = 7.4): -3.2046285
• Log P: -3.1822793
• Molar Refractivity: 90.362 cm^3
• Polarizability: 36.215137 Å^3
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.54
• LOG S: -4.26
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 5