methyl 3-[3-(morpholin-4-ylmethyl)phenyl]benzoate

• ChemBase ID: 588233
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: C(=O)(c1cc(c2cc(CN3CCOCC3)ccc2)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H21NO3/c1-22-19(21)18-7-3-6-17(13-18)16-5-2-4-15(12-16)14-20-8-10-23-11-9-20/h2-7,12-13H,8-11,14H2,1H3
• InChIKey: JOEXPJQODSLRQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[3-(morpholin-4-ylmethyl)phenyl]benzoate
• IUPAC Traditional name: methyl 3-[3-(morpholin-4-ylmethyl)phenyl]benzoate
• Synonyms: methyl 3'-(morpholin-4-ylmethyl)biphenyl-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7095214
• LogD (pH = 7.4): 3.1591237
• Log P: 3.3468444
• Molar Refractivity: 90.8367 cm^3
• Polarizability: 36.41305 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.75
• LOG S: -3.66
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5