methyl 3-(cyclobutylmethoxy)-5-{[(2S)-1-hydroxypropan-2-yl]carbamoyl}benzoate

• ChemBase ID: 861892
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)OC)C
• InChI: InChI=1S/C17H23NO5/c1-11(9-19)18-16(20)13-6-14(17(21)22-2)8-15(7-13)23-10-12-4-3-5-12/h6-8,11-12,19H,3-5,9-10H2,1-2H3,(H,18,20)/t11-/m0/s1
• InChIKey: CNFHBJBVHAZPRY-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyclobutylmethoxy)-5-{[(2S)-1-hydroxypropan-2-yl]carbamoyl}benzoate
• IUPAC Traditional name: methyl 3-(cyclobutylmethoxy)-5-{[(2S)-1-hydroxypropan-2-yl]carbamoyl}benzoate
• Synonyms: methyl 3-(cyclobutylmethoxy)-5-({[(1S)-2-hydroxy-1-methylethyl]amino}carbonyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.92098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8449867
• LogD (pH = 7.4): 1.8449867
• Log P: 1.8449868
• Molar Refractivity: 85.7757 cm^3
• Polarizability: 32.92579 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.04
• LOG S: -3.29
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8