3-[1-butyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid

• ChemBase ID: 231616
• Molecular Formular: C18H25N3O5S
• Molecular Mass: 395.4732
• Monoisotopic Mass: 395.15149192
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2nc(n(c2cc1)CCCC)CCC(=O)O
• Canonical SMILES: CCCCn1c(CCC(=O)O)nc2c1ccc(c2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C18H25N3O5S/c1-2-3-8-21-16-5-4-14(27(24,25)20-9-11-26-12-10-20)13-15(16)19-17(21)6-7-18(22)23/h4-5,13H,2-3,6-12H2,1H3,(H,22,23)
• InChIKey: QYUFCOMQTYLEGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-butyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[1-butyl-5-(morpholine-4-sulfonyl)-1,3-benzodiazol-2-yl]propanoic acid
• Synonyms: 3-[1-Butyl-5-(morpholine-4-sulfonyl)-1H-benzoimidazol-2-yl]-propionic acid

Database IDs

• MDL Number: MFCD03969992
• PubChem SID: 164287526
• PubChem CID: 3856953

CALCULATED PROPERTIES

• Acid pKa: 3.3421252
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.14992157
• LogD (pH = 7.4): -1.6849456
• Log P: 0.92891186
• Molar Refractivity: 100.0986 cm^3
• Polarizability: 40.61467 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.902

Product Information

• Purity: 95%