3-(cyclobutylmethoxy)-5-(1,1-dioxo-1λ6-thiomorpholine-4-carbonyl)benzoic acid

• ChemBase ID: 723554
• Molecular Formular: C17H21NO6S
• Molecular Mass: 367.41674
• Monoisotopic Mass: 367.1089584
• SMILES: S1(=O)(=O)CCN(C(=O)c2cc(C(=O)O)cc(c2)OCC2CCC2)CC1
• Canonical SMILES: O=C(c1cc(OCC2CCC2)cc(c1)C(=O)O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H21NO6S/c19-16(18-4-6-25(22,23)7-5-18)13-8-14(17(20)21)10-15(9-13)24-11-12-2-1-3-12/h8-10,12H,1-7,11H2,(H,20,21)
• InChIKey: JBUNMCWIWGNCFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclobutylmethoxy)-5-(1,1-dioxo-1λ^6-thiomorpholine-4-carbonyl)benzoic acid
• IUPAC Traditional name: 3-(cyclobutylmethoxy)-5-(1,1-dioxo-1λ^6-thiomorpholine-4-carbonyl)benzoic acid
• Synonyms: 3-(cyclobutylmethoxy)-5-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6450229
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1952603
• LogD (pH = 7.4): -2.6701431
• Log P: 0.6566526
• Molar Refractivity: 90.794 cm^3
• Polarizability: 35.580925 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.24
• LOG S: -2.94
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 5