3-(cyclobutylmethoxy)-5-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}benzoic acid

• ChemBase ID: 446194
• Molecular Formular: C19H25NO5
• Molecular Mass: 347.4055
• Monoisotopic Mass: 347.17327291
• SMILES: C(=O)(c1cc(C(=O)O)cc(c1)OCC1CCC1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)O
• InChI: InChI=1S/C19H25NO5/c21-16-6-4-15(5-7-16)20-18(22)13-8-14(19(23)24)10-17(9-13)25-11-12-2-1-3-12/h8-10,12,15-16,21H,1-7,11H2,(H,20,22)(H,23,24)/t15-,16-
• InChIKey: OSDBMBIDRKZJLM-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclobutylmethoxy)-5-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 3-(cyclobutylmethoxy)-5-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}benzoic acid
• Synonyms: 3-(cyclobutylmethoxy)-5-{[(trans-4-hydroxycyclohexyl)amino]carbonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.646124
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.33431107
• LogD (pH = 7.4): -1.1412172
• Log P: 2.1851718
• Molar Refractivity: 92.9792 cm^3
• Polarizability: 35.62933 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.47
• LOG S: -3.84
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6