methyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate

• ChemBase ID: 863156
• Molecular Formular: C18H23NO4S
• Molecular Mass: 349.44452
• Monoisotopic Mass: 349.13477922
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)N1CCSCC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C18H23NO4S/c1-22-18(21)15-9-14(17(20)19-5-7-24-8-6-19)10-16(11-15)23-12-13-3-2-4-13/h9-11,13H,2-8,12H2,1H3
• InChIKey: VLKIOULZLIKMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate
• IUPAC Traditional name: methyl 3-(cyclobutylmethoxy)-5-(thiomorpholine-4-carbonyl)benzoate
• Synonyms: methyl 3-(cyclobutylmethoxy)-5-(4-thiomorpholinylcarbonyl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7033486
• LogD (pH = 7.4): 2.7033486
• Log P: 2.7033486
• Molar Refractivity: 95.3214 cm^3
• Polarizability: 36.457504 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -4.33
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6