methyl 3-(cyclobutylmethoxy)-5-[3-(hydroxymethyl)morpholine-4-carbonyl]benzoate

• ChemBase ID: 403372
• Molecular Formular: C19H25NO6
• Molecular Mass: 363.4049
• Monoisotopic Mass: 363.16818753
• SMILES: C(=O)(N1C(COCC1)CO)c1cc(C(=O)OC)cc(c1)OCC1CCC1
• Canonical SMILES: OCC1COCCN1C(=O)c1cc(OCC2CCC2)cc(c1)C(=O)OC
• InChI: InChI=1S/C19H25NO6/c1-24-19(23)15-7-14(8-17(9-15)26-11-13-3-2-4-13)18(22)20-5-6-25-12-16(20)10-21/h7-9,13,16,21H,2-6,10-12H2,1H3
• InChIKey: OEHIFHJRGSSLKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyclobutylmethoxy)-5-[3-(hydroxymethyl)morpholine-4-carbonyl]benzoate
• IUPAC Traditional name: methyl 3-(cyclobutylmethoxy)-5-[3-(hydroxymethyl)morpholine-4-carbonyl]benzoate
• Synonyms: methyl 3-(cyclobutylmethoxy)-5-{[3-(hydroxymethyl)-4-morpholinyl]carbonyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.020106
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4933544
• LogD (pH = 7.4): 1.4933544
• Log P: 1.4933544
• Molar Refractivity: 94.9983 cm^3
• Polarizability: 36.602 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.4
• LOG S: -3.04
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 7