2-[(3-methoxyphenyl)methyl]-4-(propane-1-sulfonyl)morpholine

• ChemBase ID: 386740
• Molecular Formular: C15H23NO4S
• Molecular Mass: 313.41242
• Monoisotopic Mass: 313.13477922
• SMILES: S(=O)(=O)(N1CC(OCC1)Cc1cc(OC)ccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCOC(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C15H23NO4S/c1-3-9-21(17,18)16-7-8-20-15(12-16)11-13-5-4-6-14(10-13)19-2/h4-6,10,15H,3,7-9,11-12H2,1-2H3
• InChIKey: QVEPEPXFQWTIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)methyl]-4-(propane-1-sulfonyl)morpholine
• IUPAC Traditional name: 2-[(3-methoxyphenyl)methyl]-4-(propane-1-sulfonyl)morpholine
• Synonyms: 2-(3-methoxybenzyl)-4-(propylsulfonyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6403519
• LogD (pH = 7.4): 1.6403519
• Log P: 1.6403519
• Molar Refractivity: 81.8322 cm^3
• Polarizability: 32.872314 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.67
• LOG S: -2.49
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2